[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate

C30H31N3O9 — CID 159270762

About [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate

[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate (PubChem CID 159270762) has the molecular formula C30H31N3O9 and a molecular weight of 577.59 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate
• PubChem CID: 159270762
• Molecular Formula: C30H31N3O9
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.21
• IUPAC Name: [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate
• SMILES: C[C@H](CC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C30H31N3O9/c1-19(15-25(34)13-14-32-27(36)11-12-28(32)37)30(39)31-20(2)26(35)16-21-3-5-23(6-4-21)18-42-29(38)17-22-7-9-24(10-8-22)33(40)41/h3-12,19-20H,13-18H2,1-2H3,(H,31,39)/t19-,20+/m1/s1
• InChIKey: UYSAPFAMACGNMM-UXHICEINSA-N
• XLogP: 2.41
• TPSA: 170.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate?

The IUPAC name of [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate (CID 159270762) is [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate.

What is the SMILES notation for [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate?

The canonical SMILES for [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate is C[C@H](CC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate?

The InChIKey is UYSAPFAMACGNMM-UXHICEINSA-N. The full InChI is InChI=1S/C30H31N3O9/c1-19(15-25(34)13-14-32-27(36)11-12-28(32)37)30(39)31-20(2)26(35)16-21-3-5-23(6-4-21)18-42-29(38)17-22-7-9-24(10-8-22)33(40)41/h3-12,19-20H,13-18H2,1-2H3,(H,31,39)/t19-,20+/m1/s1.

What are the key properties of [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate?

[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate has a molecular weight of 577.59 g/mol, XLogP of 2.41, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 159270762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).