ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C35H35N7O5 — CID 54520731

IUPACethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)=NC(=O)OCc3ccccc3)cc1)n2C)c1ccccn1
InChIInChI=1S/C35H35N7O5/c1-3-46-32(43)18-20-42(30-11-7-8-19-37-30)34(44)26-14-17-29-28(21-26)39-31(41(29)2)22-38-27-15-12-25(13-16-27)33(36)40-35(45)47-23-24-9-5-4-6-10-24/h4-17,19,21,38H,3,18,20,22-23H2,1-2H3,(H2,36,40,45)
InChIKeyYPPLJHREEJOIDX-UHFFFAOYSA-N
MW633.71 g/mol
LogP5.22
Rot. Bonds12

About ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 54520731) has the molecular formula C35H35N7O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID54520731
Molecular FormulaC35H35N7O5
Molecular Weight633.71 g/mol
Exact Mass633.27
IUPAC Nameethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)=NC(=O)OCc3ccccc3)cc1)n2C)c1ccccn1
InChIInChI=1S/C35H35N7O5/c1-3-46-32(43)18-20-42(30-11-7-8-19-37-30)34(44)26-14-17-29-28(21-26)39-31(41(29)2)22-38-27-15-12-25(13-16-27)33(36)40-35(45)47-23-24-9-5-4-6-10-24/h4-17,19,21,38H,3,18,20,22-23H2,1-2H3,(H2,36,40,45)
InChIKeyYPPLJHREEJOIDX-UHFFFAOYSA-N
XLogP5.22
TPSA154.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Dabigatran
CID 216210
Dabigatran Etexilate
CID 135565674
Dabigatran Etexilate Mesylate
CID 135566083
ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
CID 9578572
ethyl 3-(2-((4-(N-(hexyloxycarbonyl)carbamimidoyl)phenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
CID 6445226
Dabigatran Ethyl Ester
CID 446804
Brd4770
CID 72193870
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
methyl 2-[(ethylcarbamoyl)amino]-5-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxylate
CID 9840840
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630364
3-[[2-[(4-Carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid
CID 134154240

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 54520731) is ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(N)=NC(=O)OCc3ccccc3)cc1)n2C)c1ccccn1.
What is the InChIKey of ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is YPPLJHREEJOIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O5/c1-3-46-32(43)18-20-42(30-11-7-8-19-37-30)34(44)26-14-17-29-28(21-26)39-31(41(29)2)22-38-27-15-12-25(13-16-27)33(36)40-35(45)47-23-24-9-5-4-6-10-24/h4-17,19,21,38H,3,18,20,22-23H2,1-2H3,(H2,36,40,45).
What are the key properties of ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 633.71 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-methyl-2-[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 54520731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).