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130918-91-1 molecular structure
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5-(2-{[5-amino-1-({1-[(1-{[1-({[(1-carbamoyl-2-methylpropyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-4-[2-(2-aminopropanamido)acetamido]-5-oxopentanoic acid

ChemBase ID: 131981
Molecular Formular: C41H70N12O14
Molecular Mass: 955.0665
Monoisotopic Mass: 954.51344498
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NCC(=O)NC(C(C)C)C(=O)N)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)N
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)C(C)C)C)CC(=O)O)CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)CNC(=O)C(N)C)CCC(=O)O
InChI:
InChI=1S/C41H70N12O14/c1-20(2)16-26(39(65)51-27(17-32(58)59)38(64)47-23(6)36(62)46-19-30(55)52-33(21(3)4)34(44)60)50-37(63)24(10-7-8-14-42)49-40(66)28-11-9-15-53(28)41(67)25(12-13-31(56)57)48-29(54)18-45-35(61)22(5)43/h20-28,33H,7-19,42-43H2,1-6H3,(H2,44,60)(H,45,61)(H,46,62)(H,47,64)(H,48,54)(H,49,66)(H,50,63)(H,51,65)(H,52,55)(H,56,57)(H,58,59)
InChIKey:
XJQVRHLUBBHVRK-UHFFFAOYSA-N

Cite this record

CBID:131981 http://www.chembase.cn/molecule-131981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-{[5-amino-1-({1-[(1-{[1-({[(1-carbamoyl-2-methylpropyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-4-[2-(2-aminopropanamido)acetamido]-5-oxopentanoic acid
IUPAC Traditional name
5-(2-{[5-amino-1-({1-[(1-{[1-({[(1-carbamoyl-2-methylpropyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}-2-carboxyethyl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}pyrrolidin-1-yl)-4-[2-(2-aminopropanamido)acetamido]-5-oxopentanoic acid
Synonyms
Ala-Gly-Glu-Pro-Lys-Leu-Asp-Ala-Gly-Val-NH2
Pneumadin Human
CAS Number
130918-91-1
MDL Number
MFCD00153585
PubChem SID
162226258
PubChem CID
4183958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P9317 external link Add to cart Please log in.
Data Source Data ID
PubChem 4183958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.383446  H Acceptors 16 
H Donor 13  LogD (pH = 5.5) -10.595558 
LogD (pH = 7.4) -10.660179  Log P -10.59007 
Molar Refractivity 233.5046 cm3 Polarizability 92.1471 Å3
Polar Surface Area 422.84 Å2 Rotatable Bonds 30 
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
Compostion
Peptide content, ~70% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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