N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide

C26H23N5O3 — CID 118986176

IUPACN-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)NC(c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H23N5O3/c32-22(15-14-21-26(34)29-18-11-5-4-10-17(18)25(33)30-21)31-23(16-8-2-1-3-9-16)24-27-19-12-6-7-13-20(19)28-24/h1-13,21,23H,14-15H2,(H,27,28)(H,29,34)(H,30,33)(H,31,32)
InChIKeyMVCYSOXELHHYNK-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.30
Rot. Bonds6

About N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide

N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 118986176) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
PubChem CID118986176
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC NameN-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)NC(c1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C26H23N5O3/c32-22(15-14-21-26(34)29-18-11-5-4-10-17(18)25(33)30-21)31-23(16-8-2-1-3-9-16)24-27-19-12-6-7-13-20(19)28-24/h1-13,21,23H,14-15H2,(H,27,28)(H,29,34)(H,30,33)(H,31,32)
InChIKeyMVCYSOXELHHYNK-UHFFFAOYSA-N
XLogP3.30
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75491390
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 99992152
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 75491473
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 97045827
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 71831255
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-propan-2-yl-3H-benzimidazol-5-yl)propanamide
CID 110209820
N-butan-2-yl-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465769
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 51697221
(3R)-3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91903453
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide
CID 127254555
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide
CID 51834823
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide
CID 75356814

Frequently Asked Questions

What is the IUPAC name of N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide (CID 118986176) is N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide is O=C(CCC1NC(=O)c2ccccc2NC1=O)NC(c1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is MVCYSOXELHHYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c32-22(15-14-21-26(34)29-18-11-5-4-10-17(18)25(33)30-21)31-23(16-8-2-1-3-9-16)24-27-19-12-6-7-13-20(19)28-24/h1-13,21,23H,14-15H2,(H,27,28)(H,29,34)(H,30,33)(H,31,32).
What are the key properties of N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide?
N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 453.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 118986176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).