N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid

C34H38F3N5O6 — CID 44536530

About N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid

N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536530) has the molecular formula C34H38F3N5O6 and a molecular weight of 669.70 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536530
• Molecular Formula: C34H38F3N5O6
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.28
• IUPAC Name: N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(C#N)ccc2OC)cc(N2CCCC2=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H37N5O4.C2HF3O2/c1-3-35-26-16-24(17-27(18-26)37-13-7-10-31(37)39)32(40)36-28(15-22-8-5-4-6-9-22)29(38)21-34-20-25-14-23(19-33)11-12-30(25)41-2;3-2(4,5)1(6)7/h4-6,8-9,11-12,14,16-18,28-29,34-35,38H,3,7,10,13,15,20-21H2,1-2H3,(H,36,40);(H,6,7)/t28-,29+;/m0./s1
• InChIKey: DIBTXSZDJLYESC-QBYKQQEBSA-N
• XLogP: 4.25
• TPSA: 164.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid (CID 44536530) is N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cc(C#N)ccc2OC)cc(N2CCCC2=O)c1.O=C(O)C(F)(F)F.

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

The InChIKey is DIBTXSZDJLYESC-QBYKQQEBSA-N. The full InChI is InChI=1S/C32H37N5O4.C2HF3O2/c1-3-35-26-16-24(17-27(18-26)37-13-7-10-31(37)39)32(40)36-28(15-22-8-5-4-6-9-22)29(38)21-34-20-25-14-23(19-33)11-12-30(25)41-2;3-2(4,5)1(6)7/h4-6,8-9,11-12,14,16-18,28-29,34-35,38H,3,7,10,13,15,20-21H2,1-2H3,(H,36,40);(H,6,7)/t28-,29+;/m0./s1.

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

N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 669.70 g/mol, XLogP of 4.25, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(5-cyano-2-methoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).