(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C36H38BrClN4O7S — CID 100667919

About (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100667919) has the molecular formula C36H38BrClN4O7S and a molecular weight of 786.15 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100667919
• Molecular Formula: C36H38BrClN4O7S
• Molecular Weight: 786.15 g/mol
• Exact Mass: 784.13
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C36H38BrClN4O7S/c1-4-5-18-39-36(44)33(20-26-10-7-6-8-11-26)40(23-27-12-9-13-28(37)19-27)35(43)24-41(32-21-29(38)15-17-34(32)49-3)50(47,48)30-16-14-25(2)31(22-30)42(45)46/h6-17,19,21-22,33H,4-5,18,20,23-24H2,1-3H3,(H,39,44)/t33-/m0/s1
• InChIKey: GDWNRCSSCKIXDA-XIFFEERXSA-N
• XLogP: 7.08
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.15
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100667919) is (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is GDWNRCSSCKIXDA-XIFFEERXSA-N. The full InChI is InChI=1S/C36H38BrClN4O7S/c1-4-5-18-39-36(44)33(20-26-10-7-6-8-11-26)40(23-27-12-9-13-28(37)19-27)35(43)24-41(32-21-29(38)15-17-34(32)49-3)50(47,48)30-16-14-25(2)31(22-30)42(45)46/h6-17,19,21-22,33H,4-5,18,20,23-24H2,1-3H3,(H,39,44)/t33-/m0/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 786.15 g/mol, XLogP of 7.08, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100667919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).