(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H37Cl2N3O5S — CID 125108885

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125108885) has the molecular formula C31H37Cl2N3O5S and a molecular weight of 634.63 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 125108885
• Molecular Formula: C31H37Cl2N3O5S
• Molecular Weight: 634.63 g/mol
• Exact Mass: 633.18
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C31H37Cl2N3O5S/c1-6-22(3)34-31(38)28(18-23-11-8-7-9-12-23)35(19-24-25(32)13-10-14-26(24)33)30(37)20-36(42(5,39)40)27-17-21(2)15-16-29(27)41-4/h7-17,22,28H,6,18-20H2,1-5H3,(H,34,38)/t22-,28+/m1/s1
• InChIKey: QAOQBRJEPAKUFG-DFHRPNOPSA-N
• XLogP: 5.63
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125108885) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is QAOQBRJEPAKUFG-DFHRPNOPSA-N. The full InChI is InChI=1S/C31H37Cl2N3O5S/c1-6-22(3)34-31(38)28(18-23-11-8-7-9-12-23)35(19-24-25(32)13-10-14-26(24)33)30(37)20-36(42(5,39)40)27-17-21(2)15-16-29(27)41-4/h7-17,22,28H,6,18-20H2,1-5H3,(H,34,38)/t22-,28+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 634.63 g/mol, XLogP of 5.63, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125108885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).