ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride

C127H145Cl2N21O18 — CID 157050836

IUPACethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride
SMILESCCCCCCOC(=O)Cl.CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.Cl.[C-]#[N+]c1ccc(CCC(=O)O)cc1.[C-]#[N+]c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C36H43N5O5.C28H30N6O3.C28H27N5O3.C18H22N4O3.C10H9NO2.C7H13ClO2.ClH/c1-4-6-7-10-23-46-35(43)25-29(37)27-15-12-26(13-16-27)14-19-33-39-30-24-28(17-18-31(30)40(33)3)36(44)41(22-20-34(42)45-5-2)32-11-8-9-21-38-32;1-3-37-26(35)15-17-34(24-6-4-5-16-31-24)28(36)21-12-13-23-22(18-21)32-25(33(23)2)14-9-19-7-10-20(11-8-19)27(29)30;1-4-36-27(34)16-18-33(25-7-5-6-17-30-25)28(35)21-11-14-24-23(19-21)31-26(32(24)3)15-10-20-8-12-22(29-2)13-9-20;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;1-11-9-5-2-8(3-6-9)4-7-10(12)13;1-2-3-4-5-6-10-7(8)9;/h8-9,11-13,15-18,21,24,37H,4-7,10,14,19-20,22-23,25H2,1-3H3;4-8,10-13,16,18H,3,9,14-15,17H2,1-2H3,(H3,29,30);5-9,11-14,17,19H,4,10,15-16,18H2,1,3H3;4-8,10,12,20H,3,9,11,19H2,1-2H3;2-3,5-6H,4,7H2,(H,12,13);2-6H2,1H3;1H/b37-29+;;;;;;
InChIKeyYPBBDIXHSJOGMO-XPBNJDIISA-N
MW2324.59 g/mol
LogP22.70
Rot. Bonds51

About ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride

ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride (PubChem CID 157050836) has the molecular formula C127H145Cl2N21O18 and a molecular weight of 2324.59 g/mol. Its IUPAC name is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride
PubChem CID157050836
Molecular FormulaC127H145Cl2N21O18
Molecular Weight2324.59 g/mol
Exact Mass2322.05
IUPAC Nameethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride
SMILESCCCCCCOC(=O)Cl.CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.Cl.[C-]#[N+]c1ccc(CCC(=O)O)cc1.[C-]#[N+]c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C36H43N5O5.C28H30N6O3.C28H27N5O3.C18H22N4O3.C10H9NO2.C7H13ClO2.ClH/c1-4-6-7-10-23-46-35(43)25-29(37)27-15-12-26(13-16-27)14-19-33-39-30-24-28(17-18-31(30)40(33)3)36(44)41(22-20-34(42)45-5-2)32-11-8-9-21-38-32;1-3-37-26(35)15-17-34(24-6-4-5-16-31-24)28(36)21-12-13-23-22(18-21)32-25(33(23)2)14-9-19-7-10-20(11-8-19)27(29)30;1-4-36-27(34)16-18-33(25-7-5-6-17-30-25)28(35)21-11-14-24-23(19-21)31-26(32(24)3)15-10-20-8-12-22(29-2)13-9-20;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;1-11-9-5-2-8(3-6-9)4-7-10(12)13;1-2-3-4-5-6-10-7(8)9;/h8-9,11-13,15-18,21,24,37H,4-7,10,14,19-20,22-23,25H2,1-3H3;4-8,10-13,16,18H,3,9,14-15,17H2,1-2H3,(H3,29,30);5-9,11-14,17,19H,4,10,15-16,18H2,1,3H3;4-8,10,12,20H,3,9,11,19H2,1-2H3;2-3,5-6H,4,7H2,(H,12,13);2-6H2,1H3;1H/b37-29+;;;;;;
InChIKeyYPBBDIXHSJOGMO-XPBNJDIISA-N
XLogP22.70
TPSA501.85 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds51
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002324.59
LogP ≤ 522.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride with MolForge

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Related Compounds

Dabigatran Etexilate
CID 135565674
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
ethyl 3-[[2-[[4-(N'-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 213023
3-[[1-[(4-Carbamimidoylphenyl)methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 122193065
ethyl 3-[[1-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoate
CID 137631063
ethyl 3-[[1-[[4-(N-propan-2-yloxycarbonylcarbamimidoyl)phenyl]methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoate
CID 137631064
ethyl 3-[[1-[[4-[N-(2-methylpropoxycarbonyl)carbamimidoyl]phenyl]methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoate
CID 137631066
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoate
CID 137631076
hexyl 8-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carboxylate
CID 137631092
Dabigatran metabolite M630
CID 169502044
Desethyl Pradaxa
CID 10290289

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride?
The IUPAC name of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride (CID 157050836) is ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride.
What is the SMILES notation for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride?
The canonical SMILES for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride is CCCCCCOC(=O)Cl.CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1.Cl.[C-]#[N+]c1ccc(CCC(=O)O)cc1.[C-]#[N+]c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\CC(=O)OCCCCCC)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride?
The InChIKey is YPBBDIXHSJOGMO-XPBNJDIISA-N. The full InChI is InChI=1S/C36H43N5O5.C28H30N6O3.C28H27N5O3.C18H22N4O3.C10H9NO2.C7H13ClO2.ClH/c1-4-6-7-10-23-46-35(43)25-29(37)27-15-12-26(13-16-27)14-19-33-39-30-24-28(17-18-31(30)40(33)3)36(44)41(22-20-34(42)45-5-2)32-11-8-9-21-38-32;1-3-37-26(35)15-17-34(24-6-4-5-16-31-24)28(36)21-12-13-23-22(18-21)32-25(33(23)2)14-9-19-7-10-20(11-8-19)27(29)30;1-4-36-27(34)16-18-33(25-7-5-6-17-30-25)28(35)21-11-14-24-23(19-21)31-26(32(24)3)15-10-20-8-12-22(29-2)13-9-20;1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13;1-11-9-5-2-8(3-6-9)4-7-10(12)13;1-2-3-4-5-6-10-7(8)9;/h8-9,11-13,15-18,21,24,37H,4-7,10,14,19-20,22-23,25H2,1-3H3;4-8,10-13,16,18H,3,9,14-15,17H2,1-2H3,(H3,29,30);5-9,11-14,17,19H,4,10,15-16,18H2,1,3H3;4-8,10,12,20H,3,9,11,19H2,1-2H3;2-3,5-6H,4,7H2,(H,12,13);2-6H2,1H3;1H/b37-29+;;;;;;.
What are the key properties of ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride?
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride has a molecular weight of 2324.59 g/mol, XLogP of 22.70, 51 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[2-[2-(4-isocyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hexyl carbonochloridate;hexyl 3-[4-[2-[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]ethyl]phenyl]-3-iminopropanoate;3-(4-isocyanophenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 157050836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).