N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide

C24H28N6O3 — CID 91639707

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCN1C(=O)c2nccnc2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N6O3/c1-15(2)14-18(22-28-16-8-5-6-9-17(16)29-22)27-19(31)10-4-3-7-13-30-23(32)20-21(24(30)33)26-12-11-25-20/h5-6,8-9,11-12,15,18H,3-4,7,10,13-14H2,1-2H3,(H,27,31)(H,28,29)/t18-/m0/s1
InChIKeyPPTSINLOBVKPPN-SFHVURJKSA-N
MW448.53 g/mol
LogP3.41
Rot. Bonds10

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide (PubChem CID 91639707) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide
PubChem CID91639707
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCN1C(=O)c2nccnc2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N6O3/c1-15(2)14-18(22-28-16-8-5-6-9-17(16)29-22)27-19(31)10-4-3-7-13-30-23(32)20-21(24(30)33)26-12-11-25-20/h5-6,8-9,11-12,15,18H,3-4,7,10,13-14H2,1-2H3,(H,27,31)(H,28,29)/t18-/m0/s1
InChIKeyPPTSINLOBVKPPN-SFHVURJKSA-N
XLogP3.41
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide
CID 55430587
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]butanamide
CID 121240326
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)propanamide
CID 91638824
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
N-[4-[[1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 55430565
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-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135996753
2-(4-aminophenyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]acetamide;dihydrochloride
CID 119836753
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
CID 118985729
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 27260273
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 34038465

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide (CID 91639707) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide is CC(C)C[C@H](NC(=O)CCCCCN1C(=O)c2nccnc2C1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide?
The InChIKey is PPTSINLOBVKPPN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-15(2)14-18(22-28-16-8-5-6-9-17(16)29-22)27-19(31)10-4-3-7-13-30-23(32)20-21(24(30)33)26-12-11-25-20/h5-6,8-9,11-12,15,18H,3-4,7,10,13-14H2,1-2H3,(H,27,31)(H,28,29)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide has a molecular weight of 448.53 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-6-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)hexanamide is sourced from PubChem (CID 91639707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).