(2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

C35H47N5O5 — CID 68962268

About (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

(2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (PubChem CID 68962268) has the molecular formula C35H47N5O5 and a molecular weight of 617.79 g/mol. Its IUPAC name is (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• PubChem CID: 68962268
• Molecular Formula: C35H47N5O5
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.36
• IUPAC Name: (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• SMILES: Cc1cc(CC(C(=O)N2CCN(C3CCCC3)CC2)[C@H]2CC(N3CCc4ccccc4NC3=O)CCN2C(=O)O)cc(C)c1O
• InChI: InChI=1S/C35H47N5O5/c1-23-19-25(20-24(2)32(23)41)21-29(33(42)38-17-15-37(16-18-38)27-8-4-5-9-27)31-22-28(12-14-40(31)35(44)45)39-13-11-26-7-3-6-10-30(26)36-34(39)43/h3,6-7,10,19-20,27-29,31,41H,4-5,8-9,11-18,21-22H2,1-2H3,(H,36,43)(H,44,45)/t28?,29?,31-/m1/s1
• InChIKey: WKCVRKVKWAAXTP-KHYYVKOXSA-N
• XLogP: 4.86
• TPSA: 116.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (CID 68962268) is (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is Cc1cc(CC(C(=O)N2CCN(C3CCCC3)CC2)[C@H]2CC(N3CCc4ccccc4NC3=O)CCN2C(=O)O)cc(C)c1O.

What is the InChIKey of (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The InChIKey is WKCVRKVKWAAXTP-KHYYVKOXSA-N. The full InChI is InChI=1S/C35H47N5O5/c1-23-19-25(20-24(2)32(23)41)21-29(33(42)38-17-15-37(16-18-38)27-8-4-5-9-27)31-22-28(12-14-40(31)35(44)45)39-13-11-26-7-3-6-10-30(26)36-34(39)43/h3,6-7,10,19-20,27-29,31,41H,4-5,8-9,11-18,21-22H2,1-2H3,(H,36,43)(H,44,45)/t28?,29?,31-/m1/s1.

What are the key properties of (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

(2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid has a molecular weight of 617.79 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-(4-cyclopentylpiperazin-1-yl)-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68962268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).