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

C23H25N5O3 — CID 75356814

IUPAC3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide
SMILESCC(C)n1c(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)nc2ccccc21
InChIInChI=1S/C23H25N5O3/c1-14(2)28-19-10-6-5-9-17(19)25-20(28)13-24-21(29)12-11-18-23(31)26-16-8-4-3-7-15(16)22(30)27-18/h3-10,14,18H,11-13H2,1-2H3,(H,24,29)(H,26,31)(H,27,30)
InChIKeyYZCFDRVDPWAVKV-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.76
Rot. Bonds6

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

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide (PubChem CID 75356814) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide
PubChem CID75356814
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide
SMILESCC(C)n1c(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)nc2ccccc21
InChIInChI=1S/C23H25N5O3/c1-14(2)28-19-10-6-5-9-17(19)25-20(28)13-24-21(29)12-11-18-23(31)26-16-8-4-3-7-15(16)22(30)27-18/h3-10,14,18H,11-13H2,1-2H3,(H,24,29)(H,26,31)(H,27,30)
InChIKeyYZCFDRVDPWAVKV-UHFFFAOYSA-N
XLogP2.76
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]acetamide
CID 135639814
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
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 71826971
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]propanamide
CID 163079117
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(2-methylpropyl)indol-4-yl]propanamide
CID 71825635
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110206479
N-[(2,6-difluorophenyl)methyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75492444
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-(pyridin-3-ylmethyl)propanamide
CID 51842319
3-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide
CID 75489558
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide (CID 75356814) is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide is CC(C)n1c(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)nc2ccccc21.
What is the InChIKey of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide?
The InChIKey is YZCFDRVDPWAVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-14(2)28-19-10-6-5-9-17(19)25-20(28)13-24-21(29)12-11-18-23(31)26-16-8-4-3-7-15(16)22(30)27-18/h3-10,14,18H,11-13H2,1-2H3,(H,24,29)(H,26,31)(H,27,30).
What are the key properties of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide?
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide has a molecular weight of 419.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 75356814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).