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

C39H50N8O5 — CID 118882288

IUPAC(1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC4CCN(C)CC4)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C39H50N8O5/c1-4-5-6-9-24-51-39(50)44-37(40)29-11-14-31(15-12-29)42-26-35-43-32-25-30(13-16-33(32)46(35)3)38(49)47(34-10-7-8-20-41-34)23-19-36(48)52-27-28-17-21-45(2)22-18-28/h7-8,10-16,20,25,28,42H,4-6,9,17-19,21-24,26-27H2,1-3H3,(H2,40,44,50)
InChIKeyVTFWHFGCXIHANH-UHFFFAOYSA-N
MW710.88 g/mol
LogP5.92
Rot. Bonds16

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

(1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 118882288) has the molecular formula C39H50N8O5 and a molecular weight of 710.88 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID118882288
Molecular FormulaC39H50N8O5
Molecular Weight710.88 g/mol
Exact Mass710.39
IUPAC Name(1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILESCCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC4CCN(C)CC4)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C39H50N8O5/c1-4-5-6-9-24-51-39(50)44-37(40)29-11-14-31(15-12-29)42-26-35-43-32-25-30(13-16-33(32)46(35)3)38(49)47(34-10-7-8-20-41-34)23-19-36(48)52-27-28-17-21-45(2)22-18-28/h7-8,10-16,20,25,28,42H,4-6,9,17-19,21-24,26-27H2,1-3H3,(H2,40,44,50)
InChIKeyVTFWHFGCXIHANH-UHFFFAOYSA-N
XLogP5.92
TPSA157.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 55.92
H-Bond Donors ≤ 52
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'}

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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
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
Methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate
CID 25243853
[3-[[4-[6-(pyridin-2-ylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]carbamoyl]-1-adamantyl] acetate
CID 20739985
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 56650031
Ethyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 56653076

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 118882288) is (1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC4CCN(C)CC4)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is VTFWHFGCXIHANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N8O5/c1-4-5-6-9-24-51-39(50)44-37(40)29-11-14-31(15-12-29)42-26-35-43-32-25-30(13-16-33(32)46(35)3)38(49)47(34-10-7-8-20-41-34)23-19-36(48)52-27-28-17-21-45(2)22-18-28/h7-8,10-16,20,25,28,42H,4-6,9,17-19,21-24,26-27H2,1-3H3,(H2,40,44,50).
What are the key properties of (1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
(1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 710.88 g/mol, XLogP of 5.92, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 118882288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).