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

C38H46N4O6S — CID 68669733

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

5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 68669733) has the molecular formula C38H46N4O6S and a molecular weight of 686.88 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 68669733
• Molecular Formula: C38H46N4O6S
• Molecular Weight: 686.88 g/mol
• Exact Mass: 686.31
• IUPAC Name: 5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2cccc(OC)c2)cc(C(=O)N(C)[C@@H](C)c2ccccc2)c1
• InChI: InChI=1S/C38H46N4O6S/c1-6-49(46,47)41-33-22-31(21-32(23-33)38(45)42(4)27(3)29-16-11-8-12-17-29)37(44)40-35(20-28-14-9-7-10-15-28)36(43)25-39-26(2)30-18-13-19-34(24-30)48-5/h7-19,21-24,26-27,35-36,39,41,43H,6,20,25H2,1-5H3,(H,40,44)/t26-,27+,35+,36-/m1/s1
• InChIKey: GWPCOCJIKHFMAZ-ZETCDTAPSA-N
• XLogP: 5.34
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 68669733) is 5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide is CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2cccc(OC)c2)cc(C(=O)N(C)[C@@H](C)c2ccccc2)c1.

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

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

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

5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 686.88 g/mol, XLogP of 5.34, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylsulfonylamino)-1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68669733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).