(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C34H36BrN3O4S — CID 125099499

About (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125099499) has the molecular formula C34H36BrN3O4S and a molecular weight of 662.65 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125099499
• Molecular Formula: C34H36BrN3O4S
• Molecular Weight: 662.65 g/mol
• Exact Mass: 661.16
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H36BrN3O4S/c1-3-26(2)36-34(40)32(23-27-14-7-4-8-15-27)37(24-28-16-13-17-29(35)22-28)33(39)25-38(30-18-9-5-10-19-30)43(41,42)31-20-11-6-12-21-31/h4-22,26,32H,3,23-25H2,1-2H3,(H,36,40)/t26-,32-/m0/s1
• InChIKey: GIWKFUADROGPCQ-IEWVHIKDSA-N
• XLogP: 6.20
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125099499) is (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is GIWKFUADROGPCQ-IEWVHIKDSA-N. The full InChI is InChI=1S/C34H36BrN3O4S/c1-3-26(2)36-34(40)32(23-27-14-7-4-8-15-27)37(24-28-16-13-17-29(35)22-28)33(39)25-38(30-18-9-5-10-19-30)43(41,42)31-20-11-6-12-21-31/h4-22,26,32H,3,23-25H2,1-2H3,(H,36,40)/t26-,32-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 662.65 g/mol, XLogP of 6.20, 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)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125099499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).