ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate

C33H47N7O5 — CID 21194013

IUPACethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate
SMILESCCCCCCOC(=O)/N=C(\N)c1ccc(C(N)c2nc3cc(C(C)(NCCC(=O)OCC)C(=O)N(C)C)ccc3n2C)cc1
InChIInChI=1S/C33H47N7O5/c1-7-9-10-11-20-45-32(43)38-29(35)23-14-12-22(13-15-23)28(34)30-37-25-21-24(16-17-26(25)40(30)6)33(3,31(42)39(4)5)36-19-18-27(41)44-8-2/h12-17,21,28,36H,7-11,18-20,34H2,1-6H3,(H2,35,38,43)
InChIKeyZQJOFEIDDJBZBI-UHFFFAOYSA-N
MW621.78 g/mol
LogP3.89
Rot. Bonds15

About ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate

ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate (PubChem CID 21194013) has the molecular formula C33H47N7O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate
PubChem CID21194013
Molecular FormulaC33H47N7O5
Molecular Weight621.78 g/mol
Exact Mass621.36
IUPAC Nameethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate
SMILESCCCCCCOC(=O)/N=C(\N)c1ccc(C(N)c2nc3cc(C(C)(NCCC(=O)OCC)C(=O)N(C)C)ccc3n2C)cc1
InChIInChI=1S/C33H47N7O5/c1-7-9-10-11-20-45-32(43)38-29(35)23-14-12-22(13-15-23)28(34)30-37-25-21-24(16-17-26(25)40(30)6)33(3,31(42)39(4)5)36-19-18-27(41)44-8-2/h12-17,21,28,36H,7-11,18-20,34H2,1-6H3,(H2,35,38,43)
InChIKeyZQJOFEIDDJBZBI-UHFFFAOYSA-N
XLogP3.89
TPSA167.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.78
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
CID 173253241
ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
CID 173255595
ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 71626457
ethyl 3-[[1-methyl-2-[[4-(N'-pentoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 78102766
ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;sulfuric acid;hydrate
CID 53380693
ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;nitric acid
CID 44818759
2-phenylethyl N-[2-[2-[amino-[4-(N'-benzoylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
CID 21193965
acetyloxymethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 73214424
2-(dimethylamino)ethyl 3-[[(1E)-1-[(Z)-ethylideneamino]buta-1,3-dienyl]-[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
CID 144920669
2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118882260
ethyl 4-[[2-[2-[amino-(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
CID 21193839
3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane
CID 144920620

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate (CID 21194013) is ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate is CCCCCCOC(=O)/N=C(\N)c1ccc(C(N)c2nc3cc(C(C)(NCCC(=O)OCC)C(=O)N(C)C)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate?
The InChIKey is ZQJOFEIDDJBZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O5/c1-7-9-10-11-20-45-32(43)38-29(35)23-14-12-22(13-15-23)28(34)30-37-25-21-24(16-17-26(25)40(30)6)33(3,31(42)39(4)5)36-19-18-27(41)44-8-2/h12-17,21,28,36H,7-11,18-20,34H2,1-6H3,(H2,35,38,43).
What are the key properties of ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate?
ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate has a molecular weight of 621.78 g/mol, XLogP of 3.89, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-[amino-[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoate is sourced from PubChem (CID 21194013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).