(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide

C29H31N5O8S — CID 155535330

About (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide

(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide (PubChem CID 155535330) has the molecular formula C29H31N5O8S and a molecular weight of 609.66 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 155535330
• Molecular Formula: C29H31N5O8S
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.19
• IUPAC Name: (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2=O)cc1
• InChI: InChI=1S/C29H31N5O8S/c1-31(22-12-14-23(42-2)15-13-22)29(37)24(18-21-8-4-3-5-9-21)30-27(35)19-32-16-17-33(20-28(32)36)43(40,41)26-11-7-6-10-25(26)34(38)39/h3-15,24H,16-20H2,1-2H3,(H,30,35)/t24-/m0/s1
• InChIKey: PCNBEFBHKJNNIF-DEOSSOPVSA-N
• XLogP: 1.83
• TPSA: 159.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide (CID 155535330) is (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2=O)cc1.

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

The InChIKey is PCNBEFBHKJNNIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N5O8S/c1-31(22-12-14-23(42-2)15-13-22)29(37)24(18-21-8-4-3-5-9-21)30-27(35)19-32-16-17-33(20-28(32)36)43(40,41)26-11-7-6-10-25(26)34(38)39/h3-15,24H,16-20H2,1-2H3,(H,30,35)/t24-/m0/s1.

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

(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 609.66 g/mol, XLogP of 1.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 155535330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).