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

C24H27N5O3 — CID 99992152

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESCC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H27N5O3/c1-14(2)13-20(22-26-17-9-5-6-10-18(17)27-22)25-21(30)12-11-19-24(32)28-16-8-4-3-7-15(16)23(31)29-19/h3-10,14,19-20H,11-13H2,1-2H3,(H,25,30)(H,26,27)(H,28,32)(H,29,31)/t19-,20-/m0/s1
InChIKeyNIGKAFULWBVKMN-PMACEKPBSA-N
MW433.51 g/mol
LogP3.30
Rot. Bonds7

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

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 99992152) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID99992152
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESCC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H27N5O3/c1-14(2)13-20(22-26-17-9-5-6-10-18(17)27-22)25-21(30)12-11-19-24(32)28-16-8-4-3-7-15(16)23(31)29-19/h3-10,14,19-20H,11-13H2,1-2H3,(H,25,30)(H,26,27)(H,28,32)(H,29,31)/t19-,20-/m0/s1
InChIKeyNIGKAFULWBVKMN-PMACEKPBSA-N
XLogP3.30
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
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-[1H-benzimidazol-2-yl(phenyl)methyl]-3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 118986176
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
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
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]propanamide
CID 75356814
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-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[1-(furan-2-yl)propan-2-yl]propanamide
CID 75531922
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide
CID 55430587

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of 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) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is CC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is NIGKAFULWBVKMN-PMACEKPBSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-14(2)13-20(22-26-17-9-5-6-10-18(17)27-22)25-21(30)12-11-19-24(32)28-16-8-4-3-7-15(16)23(31)29-19/h3-10,14,19-20H,11-13H2,1-2H3,(H,25,30)(H,26,27)(H,28,32)(H,29,31)/t19-,20-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 433.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 99992152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).