3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide

C38H46N4O6S — CID 25175539

About 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 25175539) has the molecular formula C38H46N4O6S and a molecular weight of 686.88 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 25175539
• Molecular Formula: C38H46N4O6S
• Molecular Weight: 686.88 g/mol
• Exact Mass: 686.31
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide
• SMILES: COc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)c2cc(C(N)=O)cc(N(C)S(C)(=O)=O)c2)C(C)c2ccccc2C)c1
• InChI: InChI=1S/C38H46N4O6S/c1-25-13-10-11-18-34(25)27(3)42(38(45)31-20-30(37(39)44)21-32(22-31)41(4)49(6,46)47)35(19-28-14-8-7-9-15-28)36(43)24-40-26(2)29-16-12-17-33(23-29)48-5/h7-18,20-23,26-27,35-36,40,43H,19,24H2,1-6H3,(H2,39,44)/t26-,27?,35+,36-/m1/s1
• InChIKey: KEWSNCBISITPMR-KYCZESLQSA-N
• XLogP: 5.02
• TPSA: 142.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide (CID 25175539) is 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide is COc1cccc([C@@H](C)NC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)c2cc(C(N)=O)cc(N(C)S(C)(=O)=O)c2)C(C)c2ccccc2C)c1.

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

The InChIKey is KEWSNCBISITPMR-KYCZESLQSA-N. The full InChI is InChI=1S/C38H46N4O6S/c1-25-13-10-11-18-34(25)27(3)42(38(45)31-20-30(37(39)44)21-32(22-31)41(4)49(6,46)47)35(19-28-14-8-7-9-15-28)36(43)24-40-26(2)29-16-12-17-33(23-29)48-5/h7-18,20-23,26-27,35-36,40,43H,19,24H2,1-6H3,(H2,39,44)/t26-,27?,35+,36-/m1/s1.

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

3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 686.88 g/mol, XLogP of 5.02, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-[1-(2-methylphenyl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 25175539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).