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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 130918-91-1
• MDL Number: MFCD00153585
• PubChem SID: 162226258
• PubChem CID: 4183958

CALCULATED PROPERTIES

• 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 cm^3
• Polarizability: 92.1471 Å^3
• Polar Surface Area: 422.84 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Compostion: Peptide content, ~70%