3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C35H44N6O5S — CID 71487915

About 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 71487915) has the molecular formula C35H44N6O5S and a molecular weight of 660.84 g/mol. Its IUPAC name is 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 71487915
• Molecular Formula: C35H44N6O5S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.31
• IUPAC Name: 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CCCC(C)c1cn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)nn1
• InChI: InChI=1S/C35H44N6O5S/c1-6-13-24(2)32-22-41(39-38-32)23-33(42)31(18-26-14-9-7-10-15-26)37-35(44)29-19-28(20-30(21-29)40(4)47(5,45)46)34(43)36-25(3)27-16-11-8-12-17-27/h7-12,14-17,19-22,24-25,31,33,42H,6,13,18,23H2,1-5H3,(H,36,43)(H,37,44)/t24?,25-,31+,33+/m1/s1
• InChIKey: VKMJCEPMQPVFKF-YJLBVJFTSA-N
• XLogP: 4.47
• TPSA: 146.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 71487915) is 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CCCC(C)c1cn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)nn1.

What is the InChIKey of 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is VKMJCEPMQPVFKF-YJLBVJFTSA-N. The full InChI is InChI=1S/C35H44N6O5S/c1-6-13-24(2)32-22-41(39-38-32)23-33(42)31(18-26-14-9-7-10-15-26)37-35(44)29-19-28(20-30(21-29)40(4)47(5,45)46)34(43)36-25(3)27-16-11-8-12-17-27/h7-12,14-17,19-22,24-25,31,33,42H,6,13,18,23H2,1-5H3,(H,36,43)(H,37,44)/t24?,25-,31+,33+/m1/s1.

What are the key properties of 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 660.84 g/mol, XLogP of 4.47, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3S)-3-hydroxy-4-(4-pentan-2-yltriazol-1-yl)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 71487915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).