(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

C31H38BrN3O4S — CID 100565982

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100565982) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
• PubChem CID: 100565982
• Molecular Formula: C31H38BrN3O4S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 627.18
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H38BrN3O4S/c1-5-6-19-33-31(37)24(4)34(21-25-11-10-12-27(32)20-25)30(36)22-35(28-17-15-26(16-18-28)23(2)3)40(38,39)29-13-8-7-9-14-29/h7-18,20,23-24H,5-6,19,21-22H2,1-4H3,(H,33,37)/t24-/m0/s1
• InChIKey: VJYLITNOUYCHTG-DEOSSOPVSA-N
• XLogP: 6.10
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (CID 100565982) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?

The InChIKey is VJYLITNOUYCHTG-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-5-6-19-33-31(37)24(4)34(21-25-11-10-12-27(32)20-25)30(36)22-35(28-17-15-26(16-18-28)23(2)3)40(38,39)29-13-8-7-9-14-29/h7-18,20,23-24H,5-6,19,21-22H2,1-4H3,(H,33,37)/t24-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 628.63 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100565982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).