3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

C42H53N3O4 — CID 68687168

About 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide

3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 68687168) has the molecular formula C42H53N3O4 and a molecular weight of 663.90 g/mol. Its IUPAC name is 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 68687168
• Molecular Formula: C42H53N3O4
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.40
• IUPAC Name: 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C3CCCC3)cc(N3CCCC3=O)c1)CC(C1CCCC1)O2
• InChI: InChI=1S/C42H53N3O4/c1-2-28-18-19-39-35(21-28)36(26-40(49-39)31-15-8-9-16-31)43-27-38(46)37(22-29-11-4-3-5-12-29)44-42(48)33-23-32(30-13-6-7-14-30)24-34(25-33)45-20-10-17-41(45)47/h3-5,11-12,18-19,21,23-25,30-31,36-38,40,43,46H,2,6-10,13-17,20,22,26-27H2,1H3,(H,44,48)/t36?,37-,38+,40?/m0/s1
• InChIKey: WNPCPIGANMVWAV-UFNKCTNESA-N
• XLogP: 7.41
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 68687168) is 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCc1ccc2c(c1)C(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C3CCCC3)cc(N3CCCC3=O)c1)CC(C1CCCC1)O2.

What is the InChIKey of 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is WNPCPIGANMVWAV-UFNKCTNESA-N. The full InChI is InChI=1S/C42H53N3O4/c1-2-28-18-19-39-35(21-28)36(26-40(49-39)31-15-8-9-16-31)43-27-38(46)37(22-29-11-4-3-5-12-29)44-42(48)33-23-32(30-13-6-7-14-30)24-34(25-33)45-20-10-17-41(45)47/h3-5,11-12,18-19,21,23-25,30-31,36-38,40,43,46H,2,6-10,13-17,20,22,26-27H2,1H3,(H,44,48)/t36?,37-,38+,40?/m0/s1.

What are the key properties of 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 663.90 g/mol, XLogP of 7.41, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[(2S,3R)-4-[(2-cyclopentyl-6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 68687168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).