4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C34H53N7O15 — CID 23521037

About 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 23521037) has the molecular formula C34H53N7O15 and a molecular weight of 799.83 g/mol. Its IUPAC name is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 23521037
• Molecular Formula: C34H53N7O15
• Molecular Weight: 799.83 g/mol
• Exact Mass: 799.36
• IUPAC Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)O)C(C)C)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C34H53N7O15/c1-6-8-19(28(50)33(55)35-15-25(48)49)37-31(53)22-9-7-14-41(22)34(56)26(16(2)3)39-32(54)27(17(4)42)40-30(52)21(11-13-24(46)47)38-29(51)20(36-18(5)43)10-12-23(44)45/h16-17,19-22,26-27,42H,6-15H2,1-5H3,(H,35,55)(H,36,43)(H,37,53)(H,38,51)(H,39,54)(H,40,52)(H,44,45)(H,46,47)(H,48,49)
• InChIKey: RQWYVWWYFMNVAZ-UHFFFAOYSA-N
• XLogP: -3.24
• TPSA: 344.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.83
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 23521037) is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)O)C(C)C)C(=O)C(=O)NCC(=O)O.

What is the InChIKey of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RQWYVWWYFMNVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N7O15/c1-6-8-19(28(50)33(55)35-15-25(48)49)37-31(53)22-9-7-14-41(22)34(56)26(16(2)3)39-32(54)27(17(4)42)40-30(52)21(11-13-24(46)47)38-29(51)20(36-18(5)43)10-12-23(44)45/h16-17,19-22,26-27,42H,6-15H2,1-5H3,(H,35,55)(H,36,43)(H,37,53)(H,38,51)(H,39,54)(H,40,52)(H,44,45)(H,46,47)(H,48,49).

What are the key properties of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 799.83 g/mol, XLogP of -3.24, 24 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23521037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).