(3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid

C20H26N6O9 — CID 155357797

About (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid

(3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid (PubChem CID 155357797) has the molecular formula C20H26N6O9 and a molecular weight of 494.46 g/mol. Its IUPAC name is (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid
• PubChem CID: 155357797
• Molecular Formula: C20H26N6O9
• Molecular Weight: 494.46 g/mol
• Exact Mass: 494.18
• IUPAC Name: (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid
• SMILES: NC(=O)CCCNC(=O)c1cc(C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(N)=O)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H26N6O9/c21-15(27)3-1-5-23-19(32)11-7-12(9-13(8-11)26(34)35)20(33)24-6-2-4-16(28)25-14(18(22)31)10-17(29)30/h7-9,14H,1-6,10H2,(H2,21,27)(H2,22,31)(H,23,32)(H,24,33)(H,25,28)(H,29,30)/t14-/m0/s1
• InChIKey: OMLHFJSUOSBSSS-AWEZNQCLSA-N
• XLogP: -1.46
• TPSA: 253.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.46
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid (CID 155357797) is (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid is NC(=O)CCCNC(=O)c1cc(C(=O)NCCCC(=O)N[C@@H](CC(=O)O)C(N)=O)cc([N+](=O)[O-])c1.

What is the InChIKey of (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid?

The InChIKey is OMLHFJSUOSBSSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N6O9/c21-15(27)3-1-5-23-19(32)11-7-12(9-13(8-11)26(34)35)20(33)24-6-2-4-16(28)25-14(18(22)31)10-17(29)30/h7-9,14H,1-6,10H2,(H2,21,27)(H2,22,31)(H,23,32)(H,24,33)(H,25,28)(H,29,30)/t14-/m0/s1.

What are the key properties of (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid?

(3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid has a molecular weight of 494.46 g/mol, XLogP of -1.46, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-3-[4-[[3-[(4-amino-4-oxobutyl)carbamoyl]-5-nitrobenzoyl]amino]butanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 155357797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).