(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C31H37Cl2N3O4S — CID 100533207

About (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100533207) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 100533207
• Molecular Formula: C31H37Cl2N3O4S
• Molecular Weight: 618.63 g/mol
• Exact Mass: 617.19
• IUPAC Name: (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C31H37Cl2N3O4S/c1-21(2)26-13-9-10-14-28(26)36(41(5,39)40)20-30(37)35(19-24-15-16-25(32)18-27(24)33)29(31(38)34-22(3)4)17-23-11-7-6-8-12-23/h6-16,18,21-22,29H,17,19-20H2,1-5H3,(H,34,38)/t29-/m0/s1
• InChIKey: CUEIGDPMKSOYTD-LJAQVGFWSA-N
• XLogP: 6.05
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100533207) is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is CUEIGDPMKSOYTD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-21(2)26-13-9-10-14-28(26)36(41(5,39)40)20-30(37)35(19-24-15-16-25(32)18-27(24)33)29(31(38)34-22(3)4)17-23-11-7-6-8-12-23/h6-16,18,21-22,29H,17,19-20H2,1-5H3,(H,34,38)/t29-/m0/s1.

What are the key properties of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 618.63 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100533207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).