(2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C28H31N5O7 — CID 67747602

About (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 67747602) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 67747602
• Molecular Formula: C28H31N5O7
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• IUPAC Name: (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@@]1(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)NC(=O)CCCC1=O
• InChI: InChI=1S/C28H31N5O7/c1-28(23(34)10-5-11-24(35)31-28)27(38)32-16-6-9-22(32)26(37)30-21(17-18-7-3-2-4-8-18)25(36)29-19-12-14-20(15-13-19)33(39)40/h2-4,7-8,12-15,21-22H,5-6,9-11,16-17H2,1H3,(H,29,36)(H,30,37)(H,31,35)/t21-,22-,28+/m0/s1
• InChIKey: KZXUUWCNUKKYOJ-RXYILKCJSA-N
• XLogP: 1.88
• TPSA: 167.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 67747602) is (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is C[C@@]1(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)NC(=O)CCCC1=O.

What is the InChIKey of (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KZXUUWCNUKKYOJ-RXYILKCJSA-N. The full InChI is InChI=1S/C28H31N5O7/c1-28(23(34)10-5-11-24(35)31-28)27(38)32-16-6-9-22(32)26(37)30-21(17-18-7-3-2-4-8-18)25(36)29-19-12-14-20(15-13-19)33(39)40/h2-4,7-8,12-15,21-22H,5-6,9-11,16-17H2,1H3,(H,29,36)(H,30,37)(H,31,35)/t21-,22-,28+/m0/s1.

What are the key properties of (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-methyl-3,7-dioxoazepane-2-carbonyl]-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67747602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).