1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea

C33H44N4O4 — CID 155147873

About 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea

1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea (PubChem CID 155147873) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea
• PubChem CID: 155147873
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea
• SMILES: CCC(=O)C(Cc1ccccc1)NC(=O)N[C@@H]1CN(C2CCCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
• InChI: InChI=1S/C33H44N4O4/c1-5-29(38)25(20-23-14-8-6-9-15-23)34-32(41)35-26-21-36(24-16-10-7-11-17-24)27-18-12-13-19-28(27)37(31(26)40)22-30(39)33(2,3)4/h6,8-9,12-15,18-19,24-26H,5,7,10-11,16-17,20-22H2,1-4H3,(H2,34,35,41)/t25?,26-/m1/s1
• InChIKey: IKCATODCYOFBSR-FXDYGKIASA-N
• XLogP: 5.05
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea?

The IUPAC name of 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea (CID 155147873) is 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea.

What is the SMILES notation for 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea?

The canonical SMILES for 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea is CCC(=O)C(Cc1ccccc1)NC(=O)N[C@@H]1CN(C2CCCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O.

What is the InChIKey of 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea?

The InChIKey is IKCATODCYOFBSR-FXDYGKIASA-N. The full InChI is InChI=1S/C33H44N4O4/c1-5-29(38)25(20-23-14-8-6-9-15-23)34-32(41)35-26-21-36(24-16-10-7-11-17-24)27-18-12-13-19-28(27)37(31(26)40)22-30(39)33(2,3)4/h6,8-9,12-15,18-19,24-26H,5,7,10-11,16-17,20-22H2,1-4H3,(H2,34,35,41)/t25?,26-/m1/s1.

What are the key properties of 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea?

1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea has a molecular weight of 560.74 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea is sourced from PubChem (CID 155147873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).