(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C29H32Cl3N3O4S — CID 125102740

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125102740) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125102740
• Molecular Formula: C29H32Cl3N3O4S
• Molecular Weight: 625.02 g/mol
• Exact Mass: 623.12
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H32Cl3N3O4S/c1-4-20(2)33-29(37)27(17-21-9-6-5-7-10-21)35(18-24-25(31)11-8-12-26(24)32)28(36)19-34(3)40(38,39)23-15-13-22(30)14-16-23/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37)/t20-,27-/m0/s1
• InChIKey: ISYGVYMHEIPUTD-DCFHFQCYSA-N
• XLogP: 5.82
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.02
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 125102740) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is ISYGVYMHEIPUTD-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-4-20(2)33-29(37)27(17-21-9-6-5-7-10-21)35(18-24-25(31)11-8-12-26(24)32)28(36)19-34(3)40(38,39)23-15-13-22(30)14-16-23/h5-16,20,27H,4,17-19H2,1-3H3,(H,33,37)/t20-,27-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 625.02 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125102740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).