5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C34H45N5O5S — CID 69283664

About 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 69283664) has the molecular formula C34H45N5O5S and a molecular weight of 635.83 g/mol. Its IUPAC name is 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 69283664
• Molecular Formula: C34H45N5O5S
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.31
• IUPAC Name: 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCN2CCCC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C34H45N5O5S/c1-3-45(43,44)38-30-22-28(33(41)36-25(2)27-14-8-5-9-15-27)21-29(23-30)34(42)37-31(20-26-12-6-4-7-13-26)32(40)24-35-16-19-39-17-10-11-18-39/h4-9,12-15,21-23,25,31-32,35,38,40H,3,10-11,16-20,24H2,1-2H3,(H,36,41)(H,37,42)/t25-,31+,32-/m1/s1
• InChIKey: MKPRXRRJKNZOJO-JHIPEVQNSA-N
• XLogP: 3.33
• TPSA: 139.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 69283664) is 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCN2CCCC2)cc(C(=O)N[C@H](C)c2ccccc2)c1.

What is the InChIKey of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is MKPRXRRJKNZOJO-JHIPEVQNSA-N. The full InChI is InChI=1S/C34H45N5O5S/c1-3-45(43,44)38-30-22-28(33(41)36-25(2)27-14-8-5-9-15-27)21-29(23-30)34(42)37-31(20-26-12-6-4-7-13-26)32(40)24-35-16-19-39-17-10-11-18-39/h4-9,12-15,21-23,25,31-32,35,38,40H,3,10-11,16-20,24H2,1-2H3,(H,36,41)(H,37,42)/t25-,31+,32-/m1/s1.

What are the key properties of 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 635.83 g/mol, XLogP of 3.33, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(ethylsulfonylamino)-3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyrrolidin-1-ylethylamino)butan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 69283664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).