ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C34H41N7O5 — CID 71626457

IUPACethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[2H]C([2H])(CC(=O)OCC)N(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1)n2C)c1ccccn1
InChIInChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)/i20D2
InChIKeyKSGXQBZTULBEEQ-FCLBBQIASA-N
MW629.76 g/mol
LogP5.60
Rot. Bonds15

About ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 71626457) has the molecular formula C34H41N7O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID71626457
Molecular FormulaC34H41N7O5
Molecular Weight629.76 g/mol
Exact Mass629.33
IUPAC Nameethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[2H]C([2H])(CC(=O)OCC)N(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1)n2C)c1ccccn1
InChIInChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)/i20D2
InChIKeyKSGXQBZTULBEEQ-FCLBBQIASA-N
XLogP5.60
TPSA154.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 55.60
H-Bond Donors ≤ 52
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 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
ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-propoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883268
acetyloxymethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 73214424
2-(diethylamino)ethyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118882260
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-[(Z)-N'-heptoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 71502865
ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 89254323
(2-methoxyphenyl) 3-[[1-methyl-2-[[4-[(Z)-N'-octoxycarbonylcarbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 118883254
ethyl 3-[[1-methyl-2-[[4-[(Z)-N'-(3-methylsulfinylpropoxycarbonyl)carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 145011639
3-(dimethylamino)propyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethane;hydroxysulfanylmethane
CID 144920620
ethyl 3-[[2-[[4-[(E)-N,N'-bis(hexoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 163203137

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 71626457) is ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is [2H]C([2H])(CC(=O)OCC)N(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OCCCCCC)cc1)n2C)c1ccccn1.
What is the InChIKey of ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is KSGXQBZTULBEEQ-FCLBBQIASA-N. The full InChI is InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)/i20D2.
What are the key properties of ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 629.76 g/mol, XLogP of 5.60, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dideuterio-3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 71626457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).