(2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide

C37H41Cl2N3O7S — CID 125098556

About (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125098556) has the molecular formula C37H41Cl2N3O7S and a molecular weight of 742.72 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 125098556
• Molecular Formula: C37H41Cl2N3O7S
• Molecular Weight: 742.72 g/mol
• Exact Mass: 741.20
• IUPAC Name: (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2cc(Cl)ccc2OC)cc1OC
• InChI: InChI=1S/C37H41Cl2N3O7S/c1-37(2,3)40-36(44)31(20-25-12-8-7-9-13-25)41(23-26-14-10-11-15-29(26)39)35(43)24-42(30-21-27(38)16-18-32(30)47-4)50(45,46)28-17-19-33(48-5)34(22-28)49-6/h7-19,21-22,31H,20,23-24H2,1-6H3,(H,40,44)/t31-/m1/s1
• InChIKey: FVNGLYFJDPSJPG-WJOKGBTCSA-N
• XLogP: 6.77
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.72
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide (CID 125098556) is (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c2cc(Cl)ccc2OC)cc1OC.

What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is FVNGLYFJDPSJPG-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H41Cl2N3O7S/c1-37(2,3)40-36(44)31(20-25-12-8-7-9-13-25)41(23-26-14-10-11-15-29(26)39)35(43)24-42(30-21-27(38)16-18-32(30)47-4)50(45,46)28-17-19-33(48-5)34(22-28)49-6/h7-19,21-22,31H,20,23-24H2,1-6H3,(H,40,44)/t31-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide?

(2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 742.72 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125098556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).