4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C42H72N10O13S — CID 22226385

About 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22226385) has the molecular formula C42H72N10O13S and a molecular weight of 957.16 g/mol. Its IUPAC name is 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22226385
• Molecular Formula: C42H72N10O13S
• Molecular Weight: 957.16 g/mol
• Exact Mass: 956.50
• IUPAC Name: 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)CN)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)O
• InChI: InChI=1S/C42H72N10O13S/c1-22(2)32(40(62)51-18-10-13-29(51)39(61)49-33(23(3)4)42(64)65)48-36(58)25(11-7-8-17-43)46-35(57)26(14-15-31(55)56)47-38(60)28-12-9-19-52(28)41(63)34(24(5)53)50-37(59)27(16-20-66-6)45-30(54)21-44/h22-29,32-34,53H,7-21,43-44H2,1-6H3,(H,45,54)(H,46,57)(H,47,60)(H,48,58)(H,49,61)(H,50,59)(H,55,56)(H,64,65)
• InChIKey: LJRRBIBMXJNGRR-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 362.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.16
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 22226385) is 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)CN)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)O.

What is the InChIKey of 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LJRRBIBMXJNGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N10O13S/c1-22(2)32(40(62)51-18-10-13-29(51)39(61)49-33(23(3)4)42(64)65)48-36(58)25(11-7-8-17-43)46-35(57)26(14-15-31(55)56)47-38(60)28-12-9-19-52(28)41(63)34(24(5)53)50-37(59)27(16-20-66-6)45-30(54)21-44/h22-29,32-34,53H,7-21,43-44H2,1-6H3,(H,45,54)(H,46,57)(H,47,60)(H,48,58)(H,49,61)(H,50,59)(H,55,56)(H,64,65).

What are the key properties of 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 957.16 g/mol, XLogP of -2.64, 28 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[6-amino-1-[[1-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22226385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).