(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C37H42N4O8S — CID 125099269

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125099269) has the molecular formula C37H42N4O8S and a molecular weight of 702.83 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125099269
• Molecular Formula: C37H42N4O8S
• Molecular Weight: 702.83 g/mol
• Exact Mass: 702.27
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C37H42N4O8S/c1-6-27(3)38-37(43)35(22-28-11-8-7-9-12-28)39(24-29-13-10-14-32(21-29)49-5)36(42)25-40(30-16-18-31(48-4)19-17-30)50(46,47)33-20-15-26(2)34(23-33)41(44)45/h7-21,23,27,35H,6,22,24-25H2,1-5H3,(H,38,43)/t27-,35-/m0/s1
• InChIKey: GHAJETBHFRWTCH-UXCMTWRGSA-N
• XLogP: 5.67
• TPSA: 148.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.83
LogP ≤ 5	5.67
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-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 125099269) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is GHAJETBHFRWTCH-UXCMTWRGSA-N. The full InChI is InChI=1S/C37H42N4O8S/c1-6-27(3)38-37(43)35(22-28-11-8-7-9-12-28)39(24-29-13-10-14-32(21-29)49-5)36(42)25-40(30-16-18-31(48-4)19-17-30)50(46,47)33-20-15-26(2)34(23-33)41(44)45/h7-21,23,27,35H,6,22,24-25H2,1-5H3,(H,38,43)/t27-,35-/m0/s1.

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 702.83 g/mol, XLogP of 5.67, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125099269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).