(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide

C29H28ClN5O6 — CID 159356940

About (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide

(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide (PubChem CID 159356940) has the molecular formula C29H28ClN5O6 and a molecular weight of 578.03 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 159356940
• Molecular Formula: C29H28ClN5O6
• Molecular Weight: 578.03 g/mol
• Exact Mass: 577.17
• IUPAC Name: (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
• SMILES: CN(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H28ClN5O6/c1-32(23-13-9-22(30)10-14-23)29(39)25(17-20-5-3-2-4-6-20)31-26(36)18-33-15-16-34(19-27(33)37)28(38)21-7-11-24(12-8-21)35(40)41/h2-14,25H,15-19H2,1H3,(H,31,36)/t25-/m0/s1
• InChIKey: UAKUMZRXUPDXPQ-VWLOTQADSA-N
• XLogP: 2.92
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.03
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide (CID 159356940) is (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1=O)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?

The InChIKey is UAKUMZRXUPDXPQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28ClN5O6/c1-32(23-13-9-22(30)10-14-23)29(39)25(17-20-5-3-2-4-6-20)31-26(36)18-33-15-16-34(19-27(33)37)28(38)21-7-11-24(12-8-21)35(40)41/h2-14,25H,15-19H2,1H3,(H,31,36)/t25-/m0/s1.

What are the key properties of (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?

(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 578.03 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-[4-(4-nitrobenzoyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 159356940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).