2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide

C29H39N5O3 — CID 15469008

IUPAC2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide
SMILESCC1=N[C@@H](NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)N(CC(C)C)CC(C)C)c2c(C)cccc21
InChIInChI=1S/C29H39N5O3/c1-18(2)15-33(16-19(3)4)25(35)17-34-26-21(6)11-9-13-24(26)22(7)30-27(28(34)36)32-29(37)31-23-12-8-10-20(5)14-23/h8-14,18-19,27H,15-17H2,1-7H3,(H2,31,32,37)/t27-/m0/s1
InChIKeyJZZFVXYNJWFSFQ-MHZLTWQESA-N
MW505.66 g/mol
LogP4.75
Rot. Bonds8

About 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide

2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide (PubChem CID 15469008) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide
PubChem CID15469008
Molecular FormulaC29H39N5O3
Molecular Weight505.66 g/mol
Exact Mass505.31
IUPAC Name2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide
SMILESCC1=N[C@@H](NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)N(CC(C)C)CC(C)C)c2c(C)cccc21
InChIInChI=1S/C29H39N5O3/c1-18(2)15-33(16-19(3)4)25(35)17-34-26-21(6)11-9-13-24(26)22(7)30-27(28(34)36)32-29(37)31-23-12-8-10-20(5)14-23/h8-14,18-19,27H,15-17H2,1-7H3,(H2,31,32,37)/t27-/m0/s1
InChIKeyJZZFVXYNJWFSFQ-MHZLTWQESA-N
XLogP4.75
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-5,9-dimethyl-2-oxo-1-(2-oxobutyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70124626
1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10624390
1-[1-[2-(3-azabicyclo[3.2.2]nonan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 54425846
1-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10743149
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(hydroxymethyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15468989
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 70124770
[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate
CID 10721587
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methyl-2-pyridinyl)urea
CID 70124616
1-(3-methylphenyl)-3-[(3R)-1-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 54459023
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide?
The IUPAC name of 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide (CID 15469008) is 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide is CC1=N[C@@H](NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)N(CC(C)C)CC(C)C)c2c(C)cccc21.
What is the InChIKey of 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide?
The InChIKey is JZZFVXYNJWFSFQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H39N5O3/c1-18(2)15-33(16-19(3)4)25(35)17-34-26-21(6)11-9-13-24(26)22(7)30-27(28(34)36)32-29(37)31-23-12-8-10-20(5)14-23/h8-14,18-19,27H,15-17H2,1-7H3,(H2,31,32,37)/t27-/m0/s1.
What are the key properties of 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide?
2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide has a molecular weight of 505.66 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5,9-dimethyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 15469008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).