(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C37H41ClN4O7S — CID 125107532

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125107532) has the molecular formula C37H41ClN4O7S and a molecular weight of 721.28 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125107532
• Molecular Formula: C37H41ClN4O7S
• Molecular Weight: 721.28 g/mol
• Exact Mass: 720.24
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C37H41ClN4O7S/c1-6-27(4)39-37(44)34(20-28-13-8-7-9-14-28)40(23-29-15-11-10-12-25(29)2)36(43)24-41(33-21-30(38)17-19-35(33)49-5)50(47,48)31-18-16-26(3)32(22-31)42(45)46/h7-19,21-22,27,34H,6,20,23-24H2,1-5H3,(H,39,44)/t27-,34+/m1/s1
• InChIKey: NFGFCAJHTXUBNH-YJNPBZNESA-N
• XLogP: 6.62
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.28
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125107532) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is NFGFCAJHTXUBNH-YJNPBZNESA-N. The full InChI is InChI=1S/C37H41ClN4O7S/c1-6-27(4)39-37(44)34(20-28-13-8-7-9-14-28)40(23-29-15-11-10-12-25(29)2)36(43)24-41(33-21-30(38)17-19-35(33)49-5)50(47,48)31-18-16-26(3)32(22-31)42(45)46/h7-19,21-22,27,34H,6,20,23-24H2,1-5H3,(H,39,44)/t27-,34+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 721.28 g/mol, XLogP of 6.62, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125107532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).