[3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate

C29H36N8O6 — CID 154941805

IUPAC[3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate
SMILESCCn1nc(C)cc1Nc1nc2cc(C(=O)NCCN)cc(OC)c2n1CCCN(OC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C29H36N8O6/c1-4-36-25(15-20(2)34-36)33-28-32-23-16-22(27(39)31-12-11-30)17-24(41-3)26(23)35(28)13-8-14-37(43-19-38)29(40)42-18-21-9-6-5-7-10-21/h5-7,9-10,15-17,19H,4,8,11-14,18,30H2,1-3H3,(H,31,39)(H,32,33)
InChIKeyUHWZJAXORKDOLP-UHFFFAOYSA-N
MW592.66 g/mol
LogP3.12
Rot. Bonds15

About [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate

[3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate (PubChem CID 154941805) has the molecular formula C29H36N8O6 and a molecular weight of 592.66 g/mol. Its IUPAC name is [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate.

Molecular Properties

Compound Name[3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate
PubChem CID154941805
Molecular FormulaC29H36N8O6
Molecular Weight592.66 g/mol
Exact Mass592.28
IUPAC Name[3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate
SMILESCCn1nc(C)cc1Nc1nc2cc(C(=O)NCCN)cc(OC)c2n1CCCN(OC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C29H36N8O6/c1-4-36-25(15-20(2)34-36)33-28-32-23-16-22(27(39)31-12-11-30)17-24(41-3)26(23)35(28)13-8-14-37(43-19-38)29(40)42-18-21-9-6-5-7-10-21/h5-7,9-10,15-17,19H,4,8,11-14,18,30H2,1-3H3,(H,31,39)(H,32,33)
InChIKeyUHWZJAXORKDOLP-UHFFFAOYSA-N
XLogP3.12
TPSA167.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[5-acetamido-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 154941822
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazole-5-carboxylate
CID 154941989
benzyl N-[3-[5-amino-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl]carbamate
CID 154942080
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
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide
CID 175550862
benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
CID 155561476
3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate
CID 175550842
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]butylcarbamic acid
CID 154942664
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
ethyl 4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-1-[3-(phenylmethoxycarbonylamino)propyl]benzimidazol-4-yl]-4-hydroxybut-2-ynoate
CID 154941800
1-[(E)-4-[7-[3-(3-aminopropanoylamino)propoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 167379883
ethane;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate
CID 145380508

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate?
The IUPAC name of [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate (CID 154941805) is [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate.
What is the SMILES notation for [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate?
The canonical SMILES for [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate is CCn1nc(C)cc1Nc1nc2cc(C(=O)NCCN)cc(OC)c2n1CCCN(OC=O)C(=O)OCc1ccccc1.
What is the InChIKey of [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate?
The InChIKey is UHWZJAXORKDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O6/c1-4-36-25(15-20(2)34-36)33-28-32-23-16-22(27(39)31-12-11-30)17-24(41-3)26(23)35(28)13-8-14-37(43-19-38)29(40)42-18-21-9-6-5-7-10-21/h5-7,9-10,15-17,19H,4,8,11-14,18,30H2,1-3H3,(H,31,39)(H,32,33).
What are the key properties of [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate?
[3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate has a molecular weight of 592.66 g/mol, XLogP of 3.12, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-aminoethylcarbamoyl)-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]-7-methoxybenzimidazol-1-yl]propyl-phenylmethoxycarbonylamino] formate is sourced from PubChem (CID 154941805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).