(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one

C31H40N2O3 — CID 161096850

IUPAC(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](CC(=O)CCc2ccccc2)CN(C2CCCCC2)c2ccccc21
InChIInChI=1S/C31H40N2O3/c1-31(2,3)29(35)22-33-28-17-11-10-16-27(28)32(25-14-8-5-9-15-25)21-24(30(33)36)20-26(34)19-18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,24-25H,5,8-9,14-15,18-22H2,1-3H3/t24-/m1/s1
InChIKeyUTTNATOUQAJADY-XMMPIXPASA-N
MW488.67 g/mol
LogP6.00
Rot. Bonds8

About (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one

(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 161096850) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID161096850
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC(C)(C)C(=O)CN1C(=O)[C@H](CC(=O)CCc2ccccc2)CN(C2CCCCC2)c2ccccc21
InChIInChI=1S/C31H40N2O3/c1-31(2,3)29(35)22-33-28-17-11-10-16-27(28)32(25-14-8-5-9-15-25)21-24(30(33)36)20-26(34)19-18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,24-25H,5,8-9,14-15,18-22H2,1-3H3/t24-/m1/s1
InChIKeyUTTNATOUQAJADY-XMMPIXPASA-N
XLogP6.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one (CID 161096850) is (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one is CC(C)(C)C(=O)CN1C(=O)[C@H](CC(=O)CCc2ccccc2)CN(C2CCCCC2)c2ccccc21.
What is the InChIKey of (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is UTTNATOUQAJADY-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40N2O3/c1-31(2,3)29(35)22-33-28-17-11-10-16-27(28)32(25-14-8-5-9-15-25)21-24(30(33)36)20-26(34)19-18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,24-25H,5,8-9,14-15,18-22H2,1-3H3/t24-/m1/s1.
What are the key properties of (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one?
(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 488.67 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 161096850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).