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

C36H46N4O4 — CID 69358955

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

3-(ethylamino)-N-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69358955) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-(ethylamino)-N-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-(ethylamino)-N-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69358955
• Molecular Formula: C36H46N4O4
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.35
• IUPAC Name: 3-(ethylamino)-N-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2(c3cccc(OC)c3)CCCCC2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C36H46N4O4/c1-3-37-29-21-27(22-30(24-29)40-19-11-16-34(40)42)35(43)39-32(20-26-12-6-4-7-13-26)33(41)25-38-36(17-8-5-9-18-36)28-14-10-15-31(23-28)44-2/h4,6-7,10,12-15,21-24,32-33,37-38,41H,3,5,8-9,11,16-20,25H2,1-2H3,(H,39,43)/t32-,33-/m0/s1
• InChIKey: WSYWLGZDHCWXRB-LQJZCPKCSA-N
• XLogP: 5.41
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(ethylamino)-N-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69358955) is 3-(ethylamino)-N-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

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

The canonical SMILES for 3-(ethylamino)-N-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2(c3cccc(OC)c3)CCCCC2)cc(N2CCCC2=O)c1.

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

The InChIKey is WSYWLGZDHCWXRB-LQJZCPKCSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-3-37-29-21-27(22-30(24-29)40-19-11-16-34(40)42)35(43)39-32(20-26-12-6-4-7-13-26)33(41)25-38-36(17-8-5-9-18-36)28-14-10-15-31(23-28)44-2/h4,6-7,10,12-15,21-24,32-33,37-38,41H,3,5,8-9,11,16-20,25H2,1-2H3,(H,39,43)/t32-,33-/m0/s1.

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

3-(ethylamino)-N-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 598.79 g/mol, XLogP of 5.41, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-N-[(2S,3S)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclohexyl]amino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69358955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).