3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide

C27H33N3O2 — CID 19045832

IUPAC3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESCC(C)N1C(=O)C(NC(=O)CCC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H33N3O2/c1-19(2)30-23-16-10-9-15-22(23)25(21-13-7-4-8-14-21)29-26(27(30)32)28-24(31)18-17-20-11-5-3-6-12-20/h4,7-10,13-16,19-20,26H,3,5-6,11-12,17-18H2,1-2H3,(H,28,31)
InChIKeyLPDRKEPSQDAWIV-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.08
Rot. Bonds6

About 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide

3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 19045832) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
PubChem CID19045832
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESCC(C)N1C(=O)C(NC(=O)CCC2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H33N3O2/c1-19(2)30-23-16-10-9-15-22(23)25(21-13-7-4-8-14-21)29-26(27(30)32)28-24(31)18-17-20-11-5-3-6-12-20/h4,7-10,13-16,19-20,26H,3,5-6,11-12,17-18H2,1-2H3,(H,28,31)
InChIKeyLPDRKEPSQDAWIV-UHFFFAOYSA-N
XLogP5.08
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

3-cyclohexyl-N-[5-(2-fluorophenyl)-2-oxo-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 19045837
(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10456970
2-(1-adamantyl)-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 22872966
2-(2,4-dichlorophenyl)-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)acetamide
CID 19045846
3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 18969043
3-cyclohexyl-N-[2-(hydroxyamino)-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 15228718
N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide
CID 23353144
3-chloro-N-[(3R)-2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 22872975
(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide
CID 22984243
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate
CID 172879838
3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
CID 10589821

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (CID 19045832) is 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is CC(C)N1C(=O)C(NC(=O)CCC2CCCCC2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is LPDRKEPSQDAWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-19(2)30-23-16-10-9-15-22(23)25(21-13-7-4-8-14-21)29-26(27(30)32)28-24(31)18-17-20-11-5-3-6-12-20/h4,7-10,13-16,19-20,26H,3,5-6,11-12,17-18H2,1-2H3,(H,28,31).
What are the key properties of 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 431.58 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 19045832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).