(3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid

C29H34N2O5 — CID 10719865

IUPAC(3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid
SMILESCC(=O)N1[C@H](CC2CCCCCC2)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)O
InChIInChI=1S/C29H34N2O5/c1-20(32)31-25(17-21-11-5-2-3-6-12-21)28(34)30(19-22-13-7-4-8-14-22)24-16-10-9-15-23(24)27(33)18-26(31)29(35)36/h4,7-10,13-16,21,25-26H,2-3,5-6,11-12,17-19H2,1H3,(H,35,36)/t25-,26+/m1/s1
InChIKeyRNJFGHFFUFIOPM-FTJBHMTQSA-N
MW490.60 g/mol
LogP4.84
Rot. Bonds5

About (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid

(3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid (PubChem CID 10719865) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid
PubChem CID10719865
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name(3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid
SMILESCC(=O)N1[C@H](CC2CCCCCC2)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)O
InChIInChI=1S/C29H34N2O5/c1-20(32)31-25(17-21-11-5-2-3-6-12-21)28(34)30(19-22-13-7-4-8-14-22)24-16-10-9-15-23(24)27(33)18-26(31)29(35)36/h4,7-10,13-16,21,25-26H,2-3,5-6,11-12,17-19H2,1H3,(H,35,36)/t25-,26+/m1/s1
InChIKeyRNJFGHFFUFIOPM-FTJBHMTQSA-N
XLogP4.84
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
CID 18788129
benzyl 4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
CID 18788138
3-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid
CID 10651206
(2R)-2-[[(3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]propanoic acid
CID 10698813
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
benzyl (3R,5S)-4-acetyl-3-(1-adamantylmethyl)-1-[(2-fluorophenyl)methyl]-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylate
CID 10604120
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
2-[[(3S,5R)-4-acetyl-3-(1-adamantylmethyl)-1-benzyl-9-methoxy-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid
CID 10699041
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
1-benzyl-3-(2-oxobutyl)-3H-indol-2-one
CID 53381662
1-benzyl-2,4-dioxoquinoline-3-carbonitrile
CID 23154036
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid?
The IUPAC name of (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid (CID 10719865) is (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid.
What is the SMILES notation for (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid?
The canonical SMILES for (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid is CC(=O)N1[C@H](CC2CCCCCC2)C(=O)N(Cc2ccccc2)c2ccccc2C(=O)C[C@H]1C(=O)O.
What is the InChIKey of (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid?
The InChIKey is RNJFGHFFUFIOPM-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-20(32)31-25(17-21-11-5-2-3-6-12-21)28(34)30(19-22-13-7-4-8-14-22)24-16-10-9-15-23(24)27(33)18-26(31)29(35)36/h4,7-10,13-16,21,25-26H,2-3,5-6,11-12,17-19H2,1H3,(H,35,36)/t25-,26+/m1/s1.
What are the key properties of (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid?
(3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid has a molecular weight of 490.60 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-acetyl-1-benzyl-3-(cycloheptylmethyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carboxylic acid is sourced from PubChem (CID 10719865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).