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

C36H43N5O5S — CID 69091971

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

3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 69091971) has the molecular formula C36H43N5O5S and a molecular weight of 657.84 g/mol. Its IUPAC name is 3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 69091971
• Molecular Formula: C36H43N5O5S
• Molecular Weight: 657.84 g/mol
• Exact Mass: 657.30
• IUPAC Name: 3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CCc1cncc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NS(=O)(=O)CC)cc(C(=O)N[C@H](C)c3ccccc3)c2)c1
• InChI: InChI=1S/C36H43N5O5S/c1-4-26-16-28(22-37-21-26)23-38-24-34(42)33(17-27-12-8-6-9-13-27)40-36(44)31-18-30(19-32(20-31)41-47(45,46)5-2)35(43)39-25(3)29-14-10-7-11-15-29/h6-16,18-22,25,33-34,38,41-42H,4-5,17,23-24H2,1-3H3,(H,39,43)(H,40,44)/t25-,33+,34-/m1/s1
• InChIKey: ZJJRNZVMZNPHIF-SWROZOJRSA-N
• XLogP: 4.39
• TPSA: 149.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.84
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 69091971) is 3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CCc1cncc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NS(=O)(=O)CC)cc(C(=O)N[C@H](C)c3ccccc3)c2)c1.

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

The InChIKey is ZJJRNZVMZNPHIF-SWROZOJRSA-N. The full InChI is InChI=1S/C36H43N5O5S/c1-4-26-16-28(22-37-21-26)23-38-24-34(42)33(17-27-12-8-6-9-13-27)40-36(44)31-18-30(19-32(20-31)41-47(45,46)5-2)35(43)39-25(3)29-14-10-7-11-15-29/h6-16,18-22,25,33-34,38,41-42H,4-5,17,23-24H2,1-3H3,(H,39,43)(H,40,44)/t25-,33+,34-/m1/s1.

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

3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 657.84 g/mol, XLogP of 4.39, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-(ethylsulfonylamino)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 69091971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).