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

C30H34ClFN4O7S — CID 125095791

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

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (PubChem CID 125095791) has the molecular formula C30H34ClFN4O7S and a molecular weight of 649.14 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]-[(4-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• PubChem CID: 125095791
• Molecular Formula: C30H34ClFN4O7S
• Molecular Weight: 649.14 g/mol
• Exact Mass: 648.18
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H34ClFN4O7S/c1-6-20(3)33-30(38)21(4)34(17-22-8-11-24(32)12-9-22)29(37)18-35(27-15-23(31)10-14-28(27)43-5)44(41,42)25-13-7-19(2)26(16-25)36(39)40/h7-16,20-21H,6,17-18H2,1-5H3,(H,33,38)/t20-,21+/m1/s1
• InChIKey: QDZYLVYBNSEIMS-RTWAWAEBSA-N
• XLogP: 5.23
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.14
LogP ≤ 5	5.23
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]-[(4-fluorophenyl)methyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide (CID 125095791) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide.

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]-[(4-fluorophenyl)methyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)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]-[(4-fluorophenyl)methyl]amino]propanamide?

The InChIKey is QDZYLVYBNSEIMS-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H34ClFN4O7S/c1-6-20(3)33-30(38)21(4)34(17-22-8-11-24(32)12-9-22)29(37)18-35(27-15-23(31)10-14-28(27)43-5)44(41,42)25-13-7-19(2)26(16-25)36(39)40/h7-16,20-21H,6,17-18H2,1-5H3,(H,33,38)/t20-,21+/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]-[(4-fluorophenyl)methyl]amino]propanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide has a molecular weight of 649.14 g/mol, XLogP of 5.23, 13 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]-[(4-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 125095791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).