(2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

C36H46N6O6 — CID 68635887

About (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

(2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (PubChem CID 68635887) has the molecular formula C36H46N6O6 and a molecular weight of 658.80 g/mol. Its IUPAC name is (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• PubChem CID: 68635887
• Molecular Formula: C36H46N6O6
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.35
• IUPAC Name: (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
• SMILES: Cc1cc(CC(C(=O)N2CCN(C3CCCCC3)CC2)[C@@]2(N3CCc4ccccc4NC3=O)CCCCN2C(=O)O)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C36H46N6O6/c1-24-21-25(23-30-31(24)38-34(45)48-30)22-28(32(43)40-19-17-39(18-20-40)27-10-3-2-4-11-27)36(14-7-8-15-42(36)35(46)47)41-16-13-26-9-5-6-12-29(26)37-33(41)44/h5-6,9,12,21,23,27-28H,2-4,7-8,10-11,13-20,22H2,1H3,(H,37,44)(H,38,45)(H,46,47)/t28?,36-/m1/s1
• InChIKey: RTFXGJGBVOXPBA-HJUFTTIZSA-N
• XLogP: 5.02
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (CID 68635887) is (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(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-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is Cc1cc(CC(C(=O)N2CCN(C3CCCCC3)CC2)[C@@]2(N3CCc4ccccc4NC3=O)CCCCN2C(=O)O)cc2oc(=O)[nH]c12.

What is the InChIKey of (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

The InChIKey is RTFXGJGBVOXPBA-HJUFTTIZSA-N. The full InChI is InChI=1S/C36H46N6O6/c1-24-21-25(23-30-31(24)38-34(45)48-30)22-28(32(43)40-19-17-39(18-20-40)27-10-3-2-4-11-27)36(14-7-8-15-42(36)35(46)47)41-16-13-26-9-5-6-12-29(26)37-33(41)44/h5-6,9,12,21,23,27-28H,2-4,7-8,10-11,13-20,22H2,1H3,(H,37,44)(H,38,45)(H,46,47)/t28?,36-/m1/s1.

What are the key properties of (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?

(2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid has a molecular weight of 658.80 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-(4-cyclohexylpiperazin-1-yl)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl]-2-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68635887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).