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65418-88-4 molecular structure
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2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanoic acid

ChemBase ID: 133272
Molecular Formular: C45H59N11O8
Molecular Mass: 882.01886
Monoisotopic Mass: 881.4548079
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1c[nH]c2c1cccc2)N
Canonical SMILES:
CC(CC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)CCC(=O)N)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1c[nH]c2c1cccc2)N)C
InChI:
InChI=1S/C45H59N11O8/c1-24(2)15-35(42(60)52-34(13-14-39(47)57)41(59)56-38(45(63)64)16-25(3)4)54-43(61)36(18-27-21-50-33-12-8-6-10-30(27)33)55-44(62)37(19-28-22-48-23-51-28)53-40(58)31(46)17-26-20-49-32-11-7-5-9-29(26)32/h5-12,20-25,31,34-38,49-50H,13-19,46H2,1-4H3,(H2,47,57)(H,48,51)(H,52,60)(H,53,58)(H,54,61)(H,55,62)(H,56,59)(H,63,64)
InChIKey:
PBLMMVDDGREFKH-UHFFFAOYSA-N

Cite this record

CBID:133272 http://www.chembase.cn/molecule-133272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanoic acid
IUPAC Traditional name
2-{2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-(3H-imidazol-4-yl)propanamido}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-4-carbamoylbutanamido}-4-methylpentanoic acid
Synonyms
α1-Mating factor fragment 1-6
Trp-His-Trp-Leu-Gln-Leu
CAS Number
65418-88-4
MDL Number
MFCD00133882
PubChem SID
24900091
162227549
PubChem CID
3611372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T2903 external link Add to cart Please log in.
Data Source Data ID
PubChem 3611372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5570426  H Acceptors 10 
H Donor 11  LogD (pH = 5.5) -1.7594252 
LogD (pH = 7.4) -1.0633535  Log P -1.0570253 
Molar Refractivity 235.9168 cm3 Polarizability 93.9275 Å3
Polar Surface Area 312.17 Å2 Rotatable Bonds 24 
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 - T2903 external link
Amino Acid Sequence
Trp-His-Trp-Leu-Gln-Leu
Biochem/physiol Actions
Induces morphological changes on alpha-mating type cells.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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