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64704-41-2 molecular structure
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2-{[1-(2-{2-[2-(2-amino-3-phenylpropanamido)acetamido]-3-phenylpropanamido}-4-methylpentanoyl)pyrrolidin-2-yl]formamido}-N-(1-{[4-carbamimidamido-1-({5-carbamimidamido-1-[2-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}carbamoyl)butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)-3-methylpentanamide

ChemBase ID: 133222
Molecular Formular: C69H103N19O14
Molecular Mass: 1422.67502
Monoisotopic Mass: 1421.79318907
SMILES and InChIs

SMILES:
CCC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CO)C(=O)N)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccccc1)N
Canonical SMILES:
CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N)CO)C)CCCNC(=N)N)CCCNC(=N)N)Cc1ccc(cc1)O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccccc1)N)CC(C)C)C
InChI:
InChI=1S/C69H103N19O14/c1-6-40(4)56(86-64(99)54-24-16-32-88(54)67(102)51(33-39(2)3)84-61(96)49(35-43-19-11-8-12-20-43)80-55(91)37-78-59(94)46(70)34-42-17-9-7-10-18-42)65(100)83-50(36-44-25-27-45(90)28-26-44)62(97)81-47(21-13-29-76-68(72)73)60(95)82-48(22-14-30-77-69(74)75)66(101)87-31-15-23-53(87)63(98)79-41(5)58(93)85-52(38-89)57(71)92/h7-12,17-20,25-28,39-41,46-54,56,89-90H,6,13-16,21-24,29-38,70H2,1-5H3,(H2,71,92)(H,78,94)(H,79,98)(H,80,91)(H,81,97)(H,82,95)(H,83,100)(H,84,96)(H,85,93)(H,86,99)(H4,72,73,76)(H4,74,75,77)
InChIKey:
IQNSWGKGZHMSIZ-UHFFFAOYSA-N

Cite this record

CBID:133222 http://www.chembase.cn/molecule-133222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-(2-{2-[2-(2-amino-3-phenylpropanamido)acetamido]-3-phenylpropanamido}-4-methylpentanoyl)pyrrolidin-2-yl]formamido}-N-(1-{[4-carbamimidamido-1-({5-carbamimidamido-1-[2-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}carbamoyl)butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)-3-methylpentanamide
IUPAC Traditional name
2-{[1-(2-{2-[2-(2-amino-3-phenylpropanamido)acetamido]-3-phenylpropanamido}-4-methylpentanoyl)pyrrolidin-2-yl]formamido}-N-(1-{[4-carbamimidamido-1-({5-carbamimidamido-1-[2-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}carbamoyl)butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)-3-methylpentanamide
Synonyms
Phe-Gly-Phe-Leu-Pro-Ile-Tyr-Arg-Arg-Pro-Ala-Ser-NH2
Granuliberin R
CAS Number
64704-41-2
MDL Number
MFCD00080191
PubChem SID
162227499
24895328
PubChem CID
25082836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G7897 external link Add to cart Please log in.
Data Source Data ID
PubChem 25082836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.503247  H Acceptors 21 
H Donor 19  LogD (pH = 5.5) -9.903517 
LogD (pH = 7.4) -7.9521165  Log P -4.0404506 
Molar Refractivity 394.9786 cm3 Polarizability 145.47661 Å3
Polar Surface Area 535.89 Å2 Rotatable Bonds 40 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G7897 external link
Biochem/physiol Actions
Mast cell degranulating peptide found in the skin of the frog, Rana rugosa.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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