benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate

C27H33N7O4 — CID 154941822

IUPACbenzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
SMILESCCn1nc(C)cc1Nc1nc2cc(NC(C)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C27H33N7O4/c1-5-34-24(14-18(2)32-34)31-26-30-22-15-21(29-19(3)35)16-23(37-4)25(22)33(26)13-9-12-28-27(36)38-17-20-10-7-6-8-11-20/h6-8,10-11,14-16H,5,9,12-13,17H2,1-4H3,(H,28,36)(H,29,35)(H,30,31)
InChIKeyRMGYETXUNHOKOQ-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.59
Rot. Bonds11

About benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate (PubChem CID 154941822) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
PubChem CID154941822
Molecular FormulaC27H33N7O4
Molecular Weight519.61 g/mol
Exact Mass519.26
IUPAC Namebenzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
SMILESCCn1nc(C)cc1Nc1nc2cc(NC(C)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C27H33N7O4/c1-5-34-24(14-18(2)32-34)31-26-30-22-15-21(29-19(3)35)16-23(37-4)25(22)33(26)13-9-12-28-27(36)38-17-20-10-7-6-8-11-20/h6-8,10-11,14-16H,5,9,12-13,17H2,1-4H3,(H,28,36)(H,29,35)(H,30,31)
InChIKeyRMGYETXUNHOKOQ-UHFFFAOYSA-N
XLogP4.59
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 154942080
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate
CID 154941989
[3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate
CID 154941805
ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate
CID 154941800
benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
CID 155561476
cycloheptyl N-[3-[5-(aminomethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 154949098
3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate
CID 175550842
benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridazin-3-ylamino)benzimidazol-1-yl]propyl]carbamate
CID 175087666
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid
CID 154942664
methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
CID 146416496
benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate
CID 146416498
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-phenylmethoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 175358559

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate (CID 154941822) is benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate is CCn1nc(C)cc1Nc1nc2cc(NC(C)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate?
The InChIKey is RMGYETXUNHOKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-5-34-24(14-18(2)32-34)31-26-30-22-15-21(29-19(3)35)16-23(37-4)25(22)33(26)13-9-12-28-27(36)38-17-20-10-7-6-8-11-20/h6-8,10-11,14-16H,5,9,12-13,17H2,1-4H3,(H,28,36)(H,29,35)(H,30,31).
What are the key properties of benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate has a molecular weight of 519.61 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 154941822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).