[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate

C87H111ClN10O17 — CID 157116872

IUPAC[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate
SMILESC=Cc1cc(C(=O)Nc2ccc(C(N)=NCOCCCCC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(OC(=O)C(C)(C)C)C(C)C)cc1OC.CCCCCCOC(=O)Cl.[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(OC(=O)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C43H55N5O8.C37H43N5O7.C7H13ClO2/c1-9-11-12-21-54-25-46-37(44)29-15-17-30(18-16-29)47-38(49)33-22-28(10-2)35(53-8)23-32(33)31-19-20-34(39(50)45-24-27-13-14-27)48-36(31)40(51)55-41(26(3)4)56-42(52)43(5,6)7;1-8-22-17-27(32(43)41-24-13-11-23(12-14-24)31(38)39)26(18-29(22)47-7)25-15-16-28(33(44)40-19-21-9-10-21)42-30(25)34(45)48-35(20(2)3)49-36(46)37(4,5)6;1-2-3-4-5-6-10-7(8)9/h10,15-20,22-23,26-27,41H,2,9,11-14,21,24-25H2,1,3-8H3,(H2,44,46)(H,45,50)(H,47,49);8,11-18,20-21,35H,1,9-10,19H2,2-7H3,(H3,38,39)(H,40,44)(H,41,43);2-6H2,1H3
InChIKeyAHMWBEROBVBVTM-UHFFFAOYSA-N
MW1604.35 g/mol
LogP16.14
Rot. Bonds37

About [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate

[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate (PubChem CID 157116872) has the molecular formula C87H111ClN10O17 and a molecular weight of 1604.35 g/mol. Its IUPAC name is [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate.

Molecular Properties

Compound Name[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate
PubChem CID157116872
Molecular FormulaC87H111ClN10O17
Molecular Weight1604.35 g/mol
Exact Mass1602.78
IUPAC Name[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate
SMILESC=Cc1cc(C(=O)Nc2ccc(C(N)=NCOCCCCC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(OC(=O)C(C)(C)C)C(C)C)cc1OC.CCCCCCOC(=O)Cl.[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(OC(=O)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C43H55N5O8.C37H43N5O7.C7H13ClO2/c1-9-11-12-21-54-25-46-37(44)29-15-17-30(18-16-29)47-38(49)33-22-28(10-2)35(53-8)23-32(33)31-19-20-34(39(50)45-24-27-13-14-27)48-36(31)40(51)55-41(26(3)4)56-42(52)43(5,6)7;1-8-22-17-27(32(43)41-24-13-11-23(12-14-24)31(38)39)26(18-29(22)47-7)25-15-16-28(33(44)40-19-21-9-10-21)42-30(25)34(45)48-35(20(2)3)49-36(46)37(4,5)6;1-2-3-4-5-6-10-7(8)9/h10,15-20,22-23,26-27,41H,2,9,11-14,21,24-25H2,1,3-8H3,(H2,44,46)(H,45,50)(H,47,49);8,11-18,20-21,35H,1,9-10,19H2,2-7H3,(H3,38,39)(H,40,44)(H,41,43);2-6H2,1H3
InChIKeyAHMWBEROBVBVTM-UHFFFAOYSA-N
XLogP16.14
TPSA389.62 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001604.35
LogP ≤ 516.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate with MolForge

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Related Compounds

Avoralstat
CID 86566678
2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 162311299
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 172714304
2-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 172765349
2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 172780070
2-formyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N-fluoro-C-methylcarbonimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339414
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoate
CID 18685318
Benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(2,2-dimethyl-5-propan-2-yl-1,3-dioxan-5-yl)carbamoyl]benzoate
CID 18685430
3-[2-[(4-Carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336140
3-[2-[(4-Carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-[cyclopropyl(methyl)carbamoyl]pyridine-2-carboxylic acid;hydrochloride
CID 118878572
3-[2-[(4-Carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride
CID 118878575
Methyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 118878578

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate?
The IUPAC name of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate (CID 157116872) is [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate.
What is the SMILES notation for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate?
The canonical SMILES for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate is C=Cc1cc(C(=O)Nc2ccc(C(N)=NCOCCCCC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(OC(=O)C(C)(C)C)C(C)C)cc1OC.CCCCCCOC(=O)Cl.[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(OC(=O)C(C)(C)C)C(C)C)cc1.
What is the InChIKey of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate?
The InChIKey is AHMWBEROBVBVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N5O8.C37H43N5O7.C7H13ClO2/c1-9-11-12-21-54-25-46-37(44)29-15-17-30(18-16-29)47-38(49)33-22-28(10-2)35(53-8)23-32(33)31-19-20-34(39(50)45-24-27-13-14-27)48-36(31)40(51)55-41(26(3)4)56-42(52)43(5,6)7;1-8-22-17-27(32(43)41-24-13-11-23(12-14-24)31(38)39)26(18-29(22)47-7)25-15-16-28(33(44)40-19-21-9-10-21)42-30(25)34(45)48-35(20(2)3)49-36(46)37(4,5)6;1-2-3-4-5-6-10-7(8)9/h10,15-20,22-23,26-27,41H,2,9,11-14,21,24-25H2,1,3-8H3,(H2,44,46)(H,45,50)(H,47,49);8,11-18,20-21,35H,1,9-10,19H2,2-7H3,(H3,38,39)(H,40,44)(H,41,43);2-6H2,1H3.
What are the key properties of [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate?
[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate has a molecular weight of 1604.35 g/mol, XLogP of 16.14, 37 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N'-(pentoxymethyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate;hexyl carbonochloridate is sourced from PubChem (CID 157116872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).