(4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

C35H47N5O5 — CID 90836004

About (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate

(4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (PubChem CID 90836004) has the molecular formula C35H47N5O5 and a molecular weight of 617.79 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• PubChem CID: 90836004
• Molecular Formula: C35H47N5O5
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.36
• IUPAC Name: (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate
• SMILES: Cc1cc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCN(C3CCCC3)CC2)cc(C)c1O
• InChI: InChI=1S/C35H47N5O5/c1-25-21-27(22-26(2)32(25)42)24-45-34(44)40-15-12-30(39-14-11-28-7-3-6-10-31(28)36-33(39)43)23-35(40,13-20-41)38-18-16-37(17-19-38)29-8-4-5-9-29/h3,6-7,10,20-22,29-30,42H,4-5,8-9,11-19,23-24H2,1-2H3,(H,36,43)/t30-,35+/m1/s1
• InChIKey: FYPTYVJKDVTYHA-BIMVPBQRSA-N
• XLogP: 5.05
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The IUPAC name of (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate (CID 90836004) is (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate.

What is the SMILES notation for (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The canonical SMILES for (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is Cc1cc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@@]2(CC=O)N2CCN(C3CCCC3)CC2)cc(C)c1O.

What is the InChIKey of (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

The InChIKey is FYPTYVJKDVTYHA-BIMVPBQRSA-N. The full InChI is InChI=1S/C35H47N5O5/c1-25-21-27(22-26(2)32(25)42)24-45-34(44)40-15-12-30(39-14-11-28-7-3-6-10-31(28)36-33(39)43)23-35(40,13-20-41)38-18-16-37(17-19-38)29-8-4-5-9-29/h3,6-7,10,20-22,29-30,42H,4-5,8-9,11-19,23-24H2,1-2H3,(H,36,43)/t30-,35+/m1/s1.

What are the key properties of (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate?

(4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 617.79 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-2-(4-cyclopentylpiperazin-1-yl)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90836004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).