[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate

C40H64N8O9S — CID 123780695

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate (PubChem CID 123780695) has the molecular formula C40H64N8O9S and a molecular weight of 833.07 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
• PubChem CID: 123780695
• Molecular Formula: C40H64N8O9S
• Molecular Weight: 833.07 g/mol
• Exact Mass: 832.45
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
• SMILES: CCC(CC)Sc1cc(O)n(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)C(C(N)=O)C(C)C)cc2)C(C)C)c1O
• InChI: InChI=1S/C40H64N8O9S/c1-8-28(9-2)58-30-22-32(50)48(38(30)54)21-12-10-11-15-31(49)46-33(24(3)4)37(53)45-29(14-13-20-43-39(42)55)36(52)44-27-18-16-26(17-19-27)23-57-40(56)47(7)34(25(5)6)35(41)51/h16-19,22,24-25,28-29,33-34,50,54H,8-15,20-21,23H2,1-7H3,(H2,41,51)(H,44,52)(H,45,53)(H,46,49)(H3,42,43,55)
• InChIKey: CTPCQFQJMKHGEI-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 260.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.07
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate (CID 123780695) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate is CCC(CC)Sc1cc(O)n(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N(C)C(C(N)=O)C(C)C)cc2)C(C)C)c1O.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?

The InChIKey is CTPCQFQJMKHGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N8O9S/c1-8-28(9-2)58-30-22-32(50)48(38(30)54)21-12-10-11-15-31(49)46-33(24(3)4)37(53)45-29(14-13-20-43-39(42)55)36(52)44-27-18-16-26(17-19-27)23-57-40(56)47(7)34(25(5)6)35(41)51/h16-19,22,24-25,28-29,33-34,50,54H,8-15,20-21,23H2,1-7H3,(H2,41,51)(H,44,52)(H,45,53)(H,46,49)(H3,42,43,55).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate?

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate has a molecular weight of 833.07 g/mol, XLogP of 4.53, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 123780695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).