benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate

C26H29N7O4 — CID 154941987

IUPACbenzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H29N7O4/c1-3-33-22(14-17(2)31-33)24(35)30-25-29-20-15-19(23(27)34)10-11-21(20)32(25)13-7-12-28-26(36)37-16-18-8-5-4-6-9-18/h4-6,8-11,14-15H,3,7,12-13,16H2,1-2H3,(H2,27,34)(H,28,36)(H,29,30,35)
InChIKeyIJSHVJXGHLYOSD-UHFFFAOYSA-N
MW503.56 g/mol
LogP3.23
Rot. Bonds10

About benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (PubChem CID 154941987) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
PubChem CID154941987
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Namebenzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H29N7O4/c1-3-33-22(14-17(2)31-33)24(35)30-25-29-20-15-19(23(27)34)10-11-21(20)32(25)13-7-12-28-26(36)37-16-18-8-5-4-6-9-18/h4-6,8-11,14-15H,3,7,12-13,16H2,1-2H3,(H2,27,34)(H,28,36)(H,29,30,35)
InChIKeyIJSHVJXGHLYOSD-UHFFFAOYSA-N
XLogP3.23
TPSA146.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (CID 154941987) is benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The InChIKey is IJSHVJXGHLYOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-3-33-22(14-17(2)31-33)24(35)30-25-29-20-15-19(23(27)34)10-11-21(20)32(25)13-7-12-28-26(36)37-16-18-8-5-4-6-9-18/h4-6,8-11,14-15H,3,7,12-13,16H2,1-2H3,(H2,27,34)(H,28,36)(H,29,30,35).
What are the key properties of benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate has a molecular weight of 503.56 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 154941987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).