N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C22H23N5O3 — CID 97045827

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESCC(C)[C@@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N5O3/c1-12(2)19(20-23-15-9-5-6-10-16(15)24-20)27-18(28)11-17-22(30)25-14-8-4-3-7-13(14)21(29)26-17/h3-10,12,17,19H,11H2,1-2H3,(H,23,24)(H,25,30)(H,26,29)(H,27,28)/t17-,19-/m1/s1
InChIKeyTVBRQSPAAOAJJL-IEBWSBKVSA-N
MW405.46 g/mol
LogP2.52
Rot. Bonds5

About N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 97045827) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID97045827
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESCC(C)[C@@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N5O3/c1-12(2)19(20-23-15-9-5-6-10-16(15)24-20)27-18(28)11-17-22(30)25-14-8-4-3-7-13(14)21(29)26-17/h3-10,12,17,19H,11H2,1-2H3,(H,23,24)(H,25,30)(H,26,29)(H,27,28)/t17-,19-/m1/s1
InChIKeyTVBRQSPAAOAJJL-IEBWSBKVSA-N
XLogP2.52
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 71831255
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-methylsulfanylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 75491473
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-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 118986176
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1-phenylethyl)acetamide
CID 118985656
N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 110209782
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124848719
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
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-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 125433169

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of 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) is N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is CC(C)[C@@H](NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is TVBRQSPAAOAJJL-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-12(2)19(20-23-15-9-5-6-10-16(15)24-20)27-18(28)11-17-22(30)25-14-8-4-3-7-13(14)21(29)26-17/h3-10,12,17,19H,11H2,1-2H3,(H,23,24)(H,25,30)(H,26,29)(H,27,28)/t17-,19-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 405.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 97045827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).