methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate

C33H47N5O3 — CID 59695207

IUPACmethyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC2CCCN2C)cc1
InChIInChI=1S/C33H47N5O3/c1-23(2)15-19-37(20-16-24(3)4)31(39)26-11-14-29-30(22-26)38(21-17-28-8-7-18-36(28)5)33(35-29)34-27-12-9-25(10-13-27)32(40)41-6/h9-14,22-24,28H,7-8,15-21H2,1-6H3,(H,34,35)
InChIKeyHFVNBHISPZHFAP-UHFFFAOYSA-N
MW561.77 g/mol
LogP6.59
Rot. Bonds13

About methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate

methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate (PubChem CID 59695207) has the molecular formula C33H47N5O3 and a molecular weight of 561.77 g/mol. Its IUPAC name is methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate
PubChem CID59695207
Molecular FormulaC33H47N5O3
Molecular Weight561.77 g/mol
Exact Mass561.37
IUPAC Namemethyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC2CCCN2C)cc1
InChIInChI=1S/C33H47N5O3/c1-23(2)15-19-37(20-16-24(3)4)31(39)26-11-14-29-30(22-26)38(21-17-28-8-7-18-36(28)5)33(35-29)34-27-12-9-25(10-13-27)32(40)41-6/h9-14,22-24,28H,7-8,15-21H2,1-6H3,(H,34,35)
InChIKeyHFVNBHISPZHFAP-UHFFFAOYSA-N
XLogP6.59
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]benzimidazole-5-carboxamide
CID 142936803
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-[4-(cyclohexa-1,5-dien-1-ylmethyl)piperazin-1-yl]ethyl]benzimidazol-2-yl]amino]benzoate
CID 142936807
2-[4-(methoxycarbamoylamino)anilino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695299
N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride
CID 10031401
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 59695235
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695210
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1H-benzimidazol-2-yl]amino]benzoate
CID 71160709
3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695289

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate (CID 59695207) is methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC2CCCN2C)cc1.
What is the InChIKey of methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate?
The InChIKey is HFVNBHISPZHFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O3/c1-23(2)15-19-37(20-16-24(3)4)31(39)26-11-14-29-30(22-26)38(21-17-28-8-7-18-36(28)5)33(35-29)34-27-12-9-25(10-13-27)32(40)41-6/h9-14,22-24,28H,7-8,15-21H2,1-6H3,(H,34,35).
What are the key properties of methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate?
methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate has a molecular weight of 561.77 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[bis(3-methylbutyl)carbamoyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]benzimidazol-2-yl]amino]benzoate is sourced from PubChem (CID 59695207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).