1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

C44H55N5O10 — CID 134479557

IUPAC1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(N)=N\C(O)OCCCCCC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC2CCCCC2)cc1OC
InChIInChI=1S/C44H55N5O10/c1-5-7-8-12-23-56-43(53)49-39(45)30-17-19-31(20-18-30)47-40(50)35-24-29(6-2)37(55-4)25-34(35)33-21-22-36(41(51)46-26-28-15-16-28)48-38(33)42(52)57-27(3)58-44(54)59-32-13-10-9-11-14-32/h6,17-22,24-25,27-28,32,43,53H,2,5,7-16,23,26H2,1,3-4H3,(H2,45,49)(H,46,51)(H,47,50)
InChIKeyFEQJBFJBOBIVGV-UHFFFAOYSA-N
MW813.95 g/mol
LogP7.36
Rot. Bonds20

About 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 134479557) has the molecular formula C44H55N5O10 and a molecular weight of 813.95 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID134479557
Molecular FormulaC44H55N5O10
Molecular Weight813.95 g/mol
Exact Mass813.39
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(N)=N\C(O)OCCCCCC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC2CCCCC2)cc1OC
InChIInChI=1S/C44H55N5O10/c1-5-7-8-12-23-56-43(53)49-39(45)30-17-19-31(20-18-30)47-40(50)35-24-29(6-2)37(55-4)25-34(35)33-21-22-36(41(51)46-26-28-15-16-28)48-38(33)42(52)57-27(3)58-44(54)59-32-13-10-9-11-14-32/h6,17-22,24-25,27-28,32,43,53H,2,5,7-16,23,26H2,1,3-4H3,(H2,45,49)(H,46,51)(H,47,50)
InChIKeyFEQJBFJBOBIVGV-UHFFFAOYSA-N
XLogP7.36
TPSA209.99 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.95
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Avoralstat
CID 86566678
2-{2-[(4-Carbamimidoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid
CID 6102731
2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
CID 78225538
2-(6-((Cyclopropylmethyl)carbamoyl)-2-(methoxycarbonyl)pyridin-3-yl)-4-methoxy-5vinylbenzoic acid
CID 118878580
4-[2-[(4-Carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 91663278
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
Methyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-fluorooxycarbonyl-5-methoxyphenyl)pyridine-2-carboxylate
CID 145022185
2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[(1-hydroxy-3,3-dimethylbutan-2-yl)carbamoyl]benzoic acid
CID 6916933

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 134479557) is 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is C=Cc1cc(C(=O)Nc2ccc(/C(N)=N\C(O)OCCCCCC)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC2CCCCC2)cc1OC.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is FEQJBFJBOBIVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O10/c1-5-7-8-12-23-56-43(53)49-39(45)30-17-19-31(20-18-30)47-40(50)35-24-29(6-2)37(55-4)25-34(35)33-21-22-36(41(51)46-26-28-15-16-28)48-38(33)42(52)57-27(3)58-44(54)59-32-13-10-9-11-14-32/h6,17-22,24-25,27-28,32,43,53H,2,5,7-16,23,26H2,1,3-4H3,(H2,45,49)(H,46,51)(H,47,50).
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 813.95 g/mol, XLogP of 7.36, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(E)-N'-[hexoxy(hydroxy)methyl]carbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 134479557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).