N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide

C38H44ClN3O8S — CID 133219662

About N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133219662) has the molecular formula C38H44ClN3O8S and a molecular weight of 738.30 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133219662
• Molecular Formula: C38H44ClN3O8S
• Molecular Weight: 738.30 g/mol
• Exact Mass: 737.25
• IUPAC Name: N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C38H44ClN3O8S/c1-7-26(2)40-38(44)33(21-27-12-9-8-10-13-27)41(24-28-14-11-15-29(39)20-28)37(43)25-42(32-22-30(47-3)16-18-34(32)48-4)51(45,46)31-17-19-35(49-5)36(23-31)50-6/h8-20,22-23,26,33H,7,21,24-25H2,1-6H3,(H,40,44)
• InChIKey: QBYZJKSRAKHMDJ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.30
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 133219662) is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is QBYZJKSRAKHMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O8S/c1-7-26(2)40-38(44)33(21-27-12-9-8-10-13-27)41(24-28-14-11-15-29(39)20-28)37(43)25-42(32-22-30(47-3)16-18-34(32)48-4)51(45,46)31-17-19-35(49-5)36(23-31)50-6/h8-20,22-23,26,33H,7,21,24-25H2,1-6H3,(H,40,44).

What are the key properties of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide?

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 738.30 g/mol, XLogP of 6.12, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133219662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).