4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione

C36H48N2O4 — CID 161096851

IUPAC4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione
SMILESCC(C)C(=O)C(CC(=O)C[C@@H]1CN(C2CCCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O)Cc1ccccc1
InChIInChI=1S/C36H48N2O4/c1-25(2)34(41)27(20-26-14-8-6-9-15-26)21-30(39)22-28-23-37(29-16-10-7-11-17-29)31-18-12-13-19-32(31)38(35(28)42)24-33(40)36(3,4)5/h6,8-9,12-15,18-19,25,27-29H,7,10-11,16-17,20-24H2,1-5H3/t27?,28-/m1/s1
InChIKeyYHIMMJZGGHNYIE-PLYLYKGUSA-N
MW572.79 g/mol
LogP6.84
Rot. Bonds11

About 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione

4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione (PubChem CID 161096851) has the molecular formula C36H48N2O4 and a molecular weight of 572.79 g/mol. Its IUPAC name is 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione.

Molecular Properties

Compound Name4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione
PubChem CID161096851
Molecular FormulaC36H48N2O4
Molecular Weight572.79 g/mol
Exact Mass572.36
IUPAC Name4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione
SMILESCC(C)C(=O)C(CC(=O)C[C@@H]1CN(C2CCCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O)Cc1ccccc1
InChIInChI=1S/C36H48N2O4/c1-25(2)34(41)27(20-26-14-8-6-9-15-26)21-30(39)22-28-23-37(29-16-10-7-11-17-29)31-18-12-13-19-32(31)38(35(28)42)24-33(40)36(3,4)5/h6,8-9,12-15,18-19,25,27-29H,7,10-11,16-17,20-24H2,1-5H3/t27?,28-/m1/s1
InChIKeyYHIMMJZGGHNYIE-PLYLYKGUSA-N
XLogP6.84
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-3-(2-oxo-4-phenylbutyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 161096850
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
tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201756
1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea
CID 21201973
3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid;hydrate
CID 67016734
(2S)-2-[[(4S)-4-[[2-[4-[[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]methyl]phenyl]acetyl]amino]-4-formyloxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 140851012
5-[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxopropyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-sulfanylidenepentyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 161167056
4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid
CID 85042945
(6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145354
2-[3-[(2-acetylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid
CID 54211043
ethyl 2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetate
CID 11618776
(3S)-3-benzyl-1-cyclohexylpyrrolidin-2-one
CID 129365070

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione?
The IUPAC name of 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione (CID 161096851) is 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione.
What is the SMILES notation for 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione?
The canonical SMILES for 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione is CC(C)C(=O)C(CC(=O)C[C@@H]1CN(C2CCCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O)Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione?
The InChIKey is YHIMMJZGGHNYIE-PLYLYKGUSA-N. The full InChI is InChI=1S/C36H48N2O4/c1-25(2)34(41)27(20-26-14-8-6-9-15-26)21-30(39)22-28-23-37(29-16-10-7-11-17-29)31-18-12-13-19-32(31)38(35(28)42)24-33(40)36(3,4)5/h6,8-9,12-15,18-19,25,27-29H,7,10-11,16-17,20-24H2,1-5H3/t27?,28-/m1/s1.
What are the key properties of 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione?
4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione has a molecular weight of 572.79 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methylheptane-2,5-dione is sourced from PubChem (CID 161096851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).