3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C35H43N3O4 — CID 10370783

About 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 10370783) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 10370783
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCCC3)cc(N3CCCC3=O)c2)c1
• InChI: InChI=1S/C35H43N3O4/c1-42-31-15-8-12-26(18-31)23-36-24-33(39)32(19-25-10-4-2-5-11-25)37-35(41)29-20-28(27-13-6-3-7-14-27)21-30(22-29)38-17-9-16-34(38)40/h2,4-5,8,10-12,15,18,20-22,27,32-33,36,39H,3,6-7,9,13-14,16-17,19,23-24H2,1H3,(H,37,41)/t32-,33+/m0/s1
• InChIKey: NDKUXIPNNWGBEL-JHOUSYSJSA-N
• XLogP: 5.36
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 10370783) is 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCCC3)cc(N3CCCC3=O)c2)c1.

What is the InChIKey of 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is NDKUXIPNNWGBEL-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-42-31-15-8-12-26(18-31)23-36-24-33(39)32(19-25-10-4-2-5-11-25)37-35(41)29-20-28(27-13-6-3-7-14-27)21-30(22-29)38-17-9-16-34(38)40/h2,4-5,8,10-12,15,18,20-22,27,32-33,36,39H,3,6-7,9,13-14,16-17,19,23-24H2,1H3,(H,37,41)/t32-,33+/m0/s1.

What are the key properties of 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 569.75 g/mol, XLogP of 5.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 10370783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).