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138147-78-1 molecular structure
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(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-[(3R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-ylformamido]pentanediamide; trifluoroacetic acid

ChemBase ID: 154388
Molecular Formular: C58H80F3N15O11
Molecular Mass: 1220.3449096
Monoisotopic Mass: 1219.61138312
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)CN[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]1Cc2c3ccccc3[nH]c2CN1.C(=O)(C(F)(F)F)O
Canonical SMILES:
OC(=O)C(F)(F)F.CC(C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2)CCC(=O)N)C)CN[C@H](C(=O)N)CC(C)C)C
InChI:
InChI=1S/C56H79N15O9.C2HF3O2/c1-29(2)18-35(25-61-42(50(58)74)19-30(3)4)66-55(79)45(21-34-24-59-28-64-34)68-48(73)27-63-56(80)49(31(5)6)71-51(75)32(7)65-54(78)44(20-33-23-60-39-14-10-8-12-36(33)39)70-52(76)41(16-17-47(57)72)69-53(77)43-22-38-37-13-9-11-15-40(37)67-46(38)26-62-43;3-2(4,5)1(6)7/h8-15,23-24,28-32,35,41-45,49,60-62,67H,16-22,25-27H2,1-7H3,(H2,57,72)(H2,58,74)(H,59,64)(H,63,80)(H,65,78)(H,66,79)(H,68,73)(H,69,77)(H,70,76)(H,71,75);(H,6,7)/t32-,35-,41-,42-,43+,44-,45-,49-;/m0./s1
InChIKey:
ZHNRKEKBKBWCMF-RWWZSYIDSA-N

Cite this record

CBID:154388 http://www.chembase.cn/molecule-154388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-[(3R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-ylformamido]pentanediamide; trifluoroacetic acid
IUPAC Traditional name
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-[(3R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-ylformamido]pentanediamide; trifluoroacetic acid
Synonyms
(3R)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valylglycyl-L-histidyl-L-leucyl-Ψ(CH2-NH)-L-Leucinamide triflouroacetate salt, (D-Tpi6, Leu13Ψ(CH2-NH)-Leu14)bombesin (6-14), D-Tpi-Gln-Trp-Ala-Val-Gly-His-Y(CH2-NH)-Leu-NH2 trifluoroacetate salt trifluoroacetate salt
(D-Tpi6, Leu13 Ψ(CH2-NH)-Leu14)bombesin (6-14)
D-Tpi-Gln-Trp-Ala-Val-Gly-His-Leu-Y(CH2-NH)-Leu-NH2 trifluoroacetate salt
RC-3095
CAS Number
138147-78-1
MDL Number
MFCD07366644
PubChem SID
162248527
24899418
PubChem CID
16219940

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
R9653 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219940 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.674399  H Acceptors 12 
H Donor 14  LogD (pH = 5.5) -5.6430273 
LogD (pH = 7.4) -2.0431764  Log P -0.5791158 
Molar Refractivity 297.1854 cm3 Polarizability 118.108 Å3
Polar Surface Area 374.2 Å2 Rotatable Bonds 31 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white to tan semisolid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C56H79N15O9 · xC2HF3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - R9653 external link
Amino Acid Sequence
(D-TPI6, LEU13 y(CH2-NH)-LEU14)BOMBESIN (6-14)
Biochem/physiol Actions
RC-3095 is a potent BB2 (GRP-preferring) bombesin receptor antagonist.
Packaging
Air sensitive

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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