3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C33H42N4O4 — CID 69356453

About 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69356453) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69356453
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(OC(C)C)cc2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C33H42N4O4/c1-4-35-27-18-26(19-28(20-27)37-16-8-11-32(37)39)33(40)36-30(17-24-9-6-5-7-10-24)31(38)22-34-21-25-12-14-29(15-13-25)41-23(2)3/h5-7,9-10,12-15,18-20,23,30-31,34-35,38H,4,8,11,16-17,21-22H2,1-3H3,(H,36,40)/t30-,31+/m0/s1
• InChIKey: CQTZHQRZQGDWKL-IOWSJCHKSA-N
• XLogP: 4.52
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69356453) is 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(OC(C)C)cc2)cc(N2CCCC2=O)c1.

What is the InChIKey of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is CQTZHQRZQGDWKL-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-4-35-27-18-26(19-28(20-27)37-16-8-11-32(37)39)33(40)36-30(17-24-9-6-5-7-10-24)31(38)22-34-21-25-12-14-29(15-13-25)41-23(2)3/h5-7,9-10,12-15,18-20,23,30-31,34-35,38H,4,8,11,16-17,21-22H2,1-3H3,(H,36,40)/t30-,31+/m0/s1.

What are the key properties of 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 558.72 g/mol, XLogP of 4.52, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(4-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69356453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).