3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C90H107N19O13 — CID 159342186

IUPAC3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(C)=O)ccc3n2C)cc1
InChIInChI=1S/C33H39N7O5.C32H37N7O5.C25H31N5O3/c1-4-5-6-9-20-45-33(43)38-31(34)23-11-14-25(15-12-23)36-22-29-37-26-21-24(13-16-27(26)39(29)2)32(42)40(19-17-30(41)44-3)28-10-7-8-18-35-28;1-3-4-5-8-19-44-32(43)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)2)31(42)39(18-16-29(40)41)27-9-6-7-17-34-27;1-4-5-6-7-14-33-25(32)29-24(26)18-8-11-20(12-9-18)27-16-23-28-21-15-19(17(2)31)10-13-22(21)30(23)3/h7-8,10-16,18,21,36H,4-6,9,17,19-20,22H2,1-3H3,(H2,34,38,43);6-7,9-15,17,20,35H,3-5,8,16,18-19,21H2,1-2H3,(H,40,41)(H2,33,37,43);8-13,15,27H,4-7,14,16H2,1-3H3,(H2,26,29,32)
InChIKeyLGGSUXFQDMONJO-UHFFFAOYSA-N
MW1662.97 g/mol
LogP15.78
Rot. Bonds38

About 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 159342186) has the molecular formula C90H107N19O13 and a molecular weight of 1662.97 g/mol. Its IUPAC name is 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Name3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
PubChem CID159342186
Molecular FormulaC90H107N19O13
Molecular Weight1662.97 g/mol
Exact Mass1661.83
IUPAC Name3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(C)=O)ccc3n2C)cc1
InChIInChI=1S/C33H39N7O5.C32H37N7O5.C25H31N5O3/c1-4-5-6-9-20-45-33(43)38-31(34)23-11-14-25(15-12-23)36-22-29-37-26-21-24(13-16-27(26)39(29)2)32(42)40(19-17-30(41)44-3)28-10-7-8-18-35-28;1-3-4-5-8-19-44-32(43)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)2)31(42)39(18-16-29(40)41)27-9-6-7-17-34-27;1-4-5-6-7-14-33-25(32)29-24(26)18-8-11-20(12-9-18)27-16-23-28-21-15-19(17(2)31)10-13-22(21)30(23)3/h7-8,10-16,18,21,36H,4-6,9,17,19-20,22H2,1-3H3,(H2,34,38,43);6-7,9-15,17,20,35H,3-5,8,16,18-19,21H2,1-2H3,(H,40,41)(H2,33,37,43);8-13,15,27H,4-7,14,16H2,1-3H3,(H2,26,29,32)
InChIKeyLGGSUXFQDMONJO-UHFFFAOYSA-N
XLogP15.78
TPSA423.16 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001662.97
LogP ≤ 515.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate with MolForge

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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
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630364
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630358
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630359
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-propan-2-yloxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630360
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630365

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 159342186) is 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(C)=O)ccc3n2C)cc1.
What is the InChIKey of 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
The InChIKey is LGGSUXFQDMONJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O5.C32H37N7O5.C25H31N5O3/c1-4-5-6-9-20-45-33(43)38-31(34)23-11-14-25(15-12-23)36-22-29-37-26-21-24(13-16-27(26)39(29)2)32(42)40(19-17-30(41)44-3)28-10-7-8-18-35-28;1-3-4-5-8-19-44-32(43)37-30(33)22-10-13-24(14-11-22)35-21-28-36-25-20-23(12-15-26(25)38(28)2)31(42)39(18-16-29(40)41)27-9-6-7-17-34-27;1-4-5-6-7-14-33-25(32)29-24(26)18-8-11-20(12-9-18)27-16-23-28-21-15-19(17(2)31)10-13-22(21)30(23)3/h7-8,10-16,18,21,36H,4-6,9,17,19-20,22H2,1-3H3,(H2,34,38,43);6-7,9-15,17,20,35H,3-5,8,16,18-19,21H2,1-2H3,(H,40,41)(H2,33,37,43);8-13,15,27H,4-7,14,16H2,1-3H3,(H2,26,29,32).
What are the key properties of 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?
3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 1662.97 g/mol, XLogP of 15.78, 38 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;hexyl N-[4-[(5-acetyl-1-methylbenzimidazol-2-yl)methylamino]benzenecarboximidoyl]carbamate;methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 159342186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).