ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate

C36H45N7O6 — CID 173254140

IUPACethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OCCCCCCCC)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)OCC)c4cccnc4)ccc3[nH]2)cc1
InChIInChI=1S/C36H45N7O6/c1-4-6-7-8-9-10-22-48-35(45)42-34(37)26-13-15-27(16-14-26)39-24-31-40-29-17-18-30(25(3)33(29)41-31)49-36(46)43(21-19-32(44)47-5-2)28-12-11-20-38-23-28/h11-18,20,23,39H,4-10,19,21-22,24H2,1-3H3,(H,40,41)(H2,37,42,45)
InChIKeyCMQXFUXETVCSMV-UHFFFAOYSA-N
MW671.80 g/mol
LogP7.25
Rot. Bonds17

About ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate

ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate (PubChem CID 173254140) has the molecular formula C36H45N7O6 and a molecular weight of 671.80 g/mol. Its IUPAC name is ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate
PubChem CID173254140
Molecular FormulaC36H45N7O6
Molecular Weight671.80 g/mol
Exact Mass671.34
IUPAC Nameethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OCCCCCCCC)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)OCC)c4cccnc4)ccc3[nH]2)cc1
InChIInChI=1S/C36H45N7O6/c1-4-6-7-8-9-10-22-48-35(45)42-34(37)26-13-15-27(16-14-26)39-24-31-40-29-17-18-30(25(3)33(29)41-31)49-36(46)43(21-19-32(44)47-5-2)28-12-11-20-38-23-28/h11-18,20,23,39H,4-10,19,21-22,24H2,1-3H3,(H,40,41)(H2,37,42,45)
InChIKeyCMQXFUXETVCSMV-UHFFFAOYSA-N
XLogP7.25
TPSA171.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate 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

methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
CID 173254197
methyl 3-[[4-methyl-2-[[4-[N-(pyridine-3-carbonyl)carbamimidoyl]anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
CID 173254095
ethyl 3-[[2-[[4-(N-heptoxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 140642212
4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride
CID 70095801
3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid
CID 70095834
ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
CID 70095513
ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride
CID 70095524
ethyl 3-[[2-[[4-(N-hexan-3-yloxycarbonylcarbamimidoyl)anilino]methyl]-3H-benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 140642216
butyl N-(pyridine-3-carboximidoyl)carbamate
CID 173285765
3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride
CID 70093388
ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 175673449
ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride
CID 70097219

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate?
The IUPAC name of ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate (CID 173254140) is ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate is [H]/N=C(\NC(=O)OCCCCCCCC)c1ccc(NCc2nc3c(C)c(OC(=O)N(CCC(=O)OCC)c4cccnc4)ccc3[nH]2)cc1.
What is the InChIKey of ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate?
The InChIKey is CMQXFUXETVCSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O6/c1-4-6-7-8-9-10-22-48-35(45)42-34(37)26-13-15-27(16-14-26)39-24-31-40-29-17-18-30(25(3)33(29)41-31)49-36(46)43(21-19-32(44)47-5-2)28-12-11-20-38-23-28/h11-18,20,23,39H,4-10,19,21-22,24H2,1-3H3,(H,40,41)(H2,37,42,45).
What are the key properties of ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate?
ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate has a molecular weight of 671.80 g/mol, XLogP of 7.25, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate is sourced from PubChem (CID 173254140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).