1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C39H43N5O12 — CID 134479574

IUPAC1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(N)=N\C(=O)OC(C)OC(C)=O)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1OC
InChIInChI=1S/C39H43N5O12/c1-8-25-17-30(35(46)42-27-13-11-26(12-14-27)34(40)44-38(49)55-22(5)53-21(4)45)29(18-32(25)51-7)28-15-16-31(36(47)41-19-24-9-10-24)43-33(28)37(48)54-23(6)56-39(50)52-20(2)3/h8,11-18,20,22-24H,1,9-10,19H2,2-7H3,(H,41,47)(H,42,46)(H2,40,44,49)
InChIKeyHOAUSNSVGGOMDV-UHFFFAOYSA-N
MW773.80 g/mol
LogP5.61
Rot. Bonds15

About 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 134479574) has the molecular formula C39H43N5O12 and a molecular weight of 773.80 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID134479574
Molecular FormulaC39H43N5O12
Molecular Weight773.80 g/mol
Exact Mass773.29
IUPAC Name1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESC=Cc1cc(C(=O)Nc2ccc(/C(N)=N\C(=O)OC(C)OC(C)=O)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1OC
InChIInChI=1S/C39H43N5O12/c1-8-25-17-30(35(46)42-27-13-11-26(12-14-27)34(40)44-38(49)55-22(5)53-21(4)45)29(18-32(25)51-7)28-15-16-31(36(47)41-19-24-9-10-24)43-33(28)37(48)54-23(6)56-39(50)52-20(2)3/h8,11-18,20,22-24H,1,9-10,19H2,2-7H3,(H,41,47)(H,42,46)(H2,40,44,49)
InChIKeyHOAUSNSVGGOMDV-UHFFFAOYSA-N
XLogP5.61
TPSA233.13 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.80
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(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-[6-butoxy-2-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
CID 18685254
5-[[(3S,4S)-1-amino-4-methylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid
CID 18685257
5-[[(3S)-1-amino-5-methylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid
CID 18685258

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 134479574) is 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is C=Cc1cc(C(=O)Nc2ccc(/C(N)=N\C(=O)OC(C)OC(C)=O)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1OC.
What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is HOAUSNSVGGOMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O12/c1-8-25-17-30(35(46)42-27-13-11-26(12-14-27)34(40)44-38(49)55-22(5)53-21(4)45)29(18-32(25)51-7)28-15-16-31(36(47)41-19-24-9-10-24)43-33(28)37(48)54-23(6)56-39(50)52-20(2)3/h8,11-18,20,22-24H,1,9-10,19H2,2-7H3,(H,41,47)(H,42,46)(H2,40,44,49).
What are the key properties of 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 773.80 g/mol, XLogP of 5.61, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxycarbonyloxyethyl 3-[2-[[4-[(E)-N'-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 134479574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).