N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

C31H35N5O3 — CID 69357643

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

N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69357643) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69357643
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C#N)c2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C31H35N5O3/c1-2-34-26-16-25(17-27(18-26)36-13-7-12-30(36)38)31(39)35-28(15-22-8-4-3-5-9-22)29(37)21-33-20-24-11-6-10-23(14-24)19-32/h3-6,8-11,14,16-18,28-29,33-34,37H,2,7,12-13,15,20-21H2,1H3,(H,35,39)/t28-,29-/m0/s1
• InChIKey: YSKNEAKLJOQLNF-VMPREFPWSA-N
• XLogP: 3.61
• TPSA: 117.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69357643) is N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

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

The canonical SMILES for N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C#N)c2)cc(N2CCCC2=O)c1.

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

The InChIKey is YSKNEAKLJOQLNF-VMPREFPWSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-2-34-26-16-25(17-27(18-26)36-13-7-12-30(36)38)31(39)35-28(15-22-8-4-3-5-9-22)29(37)21-33-20-24-11-6-10-23(14-24)19-32/h3-6,8-11,14,16-18,28-29,33-34,37H,2,7,12-13,15,20-21H2,1H3,(H,35,39)/t28-,29-/m0/s1.

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

N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 525.65 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[(3-cyanophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69357643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).