N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide

C27H30N8O2 — CID 123903734

IUPACN-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1)n2CCCn1ccnc1
InChIInChI=1S/C27H30N8O2/c1-27(2,3)16-24(36)30-21-9-10-23-22(15-21)32-25(35(23)13-4-12-34-14-11-29-18-34)33-26(37)31-20-7-5-19(17-28)6-8-20/h5-11,14-15,18H,4,12-13,16H2,1-3H3,(H,30,36)(H2,31,32,33,37)
InChIKeyQRSVBWNAVOCPTB-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.21
Rot. Bonds8

About N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide

N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide (PubChem CID 123903734) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide
PubChem CID123903734
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC NameN-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1)n2CCCn1ccnc1
InChIInChI=1S/C27H30N8O2/c1-27(2,3)16-24(36)30-21-9-10-23-22(15-21)32-25(35(23)13-4-12-34-14-11-29-18-34)33-26(37)31-20-7-5-19(17-28)6-8-20/h5-11,14-15,18H,4,12-13,16H2,1-3H3,(H,30,36)(H2,31,32,33,37)
InChIKeyQRSVBWNAVOCPTB-UHFFFAOYSA-N
XLogP5.21
TPSA129.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide (CID 123903734) is N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc2c(c1)nc(NC(=O)Nc1ccc(C#N)cc1)n2CCCn1ccnc1.
What is the InChIKey of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide?
The InChIKey is QRSVBWNAVOCPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-27(2,3)16-24(36)30-21-9-10-23-22(15-21)32-25(35(23)13-4-12-34-14-11-29-18-34)33-26(37)31-20-7-5-19(17-28)6-8-20/h5-11,14-15,18H,4,12-13,16H2,1-3H3,(H,30,36)(H2,31,32,33,37).
What are the key properties of N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide?
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide has a molecular weight of 498.59 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 123903734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).