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

C35H37N5O10 — CID 142339397

IUPAC2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC(C)OC(C)=O)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCO)cc1
InChIInChI=1S/C35H37N5O10/c1-5-22-16-27(32(43)38-24-10-8-23(9-11-24)31(36)40-35(46)50-20(3)49-19(2)42)26(17-29(22)47-4)25-12-13-28(33(44)37-18-21-6-7-21)39-30(25)34(45)48-15-14-41/h5,8-13,16-17,20-21,41H,1,6-7,14-15,18H2,2-4H3,(H,37,44)(H,38,43)(H2,36,40,46)
InChIKeyVTJAHVFSXJXNCQ-UHFFFAOYSA-N
MW687.71 g/mol
LogP3.90
Rot. Bonds14

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

2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 142339397) has the molecular formula C35H37N5O10 and a molecular weight of 687.71 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID142339397
Molecular FormulaC35H37N5O10
Molecular Weight687.71 g/mol
Exact Mass687.25
IUPAC Name2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OC(C)OC(C)=O)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCO)cc1
InChIInChI=1S/C35H37N5O10/c1-5-22-16-27(32(43)38-24-10-8-23(9-11-24)31(36)40-35(46)50-20(3)49-19(2)42)26(17-29(22)47-4)25-12-13-28(33(44)37-18-21-6-7-21)39-30(25)34(45)48-15-14-41/h5,8-13,16-17,20-21,41H,1,6-7,14-15,18H2,2-4H3,(H,37,44)(H,38,43)(H2,36,40,46)
InChIKeyVTJAHVFSXJXNCQ-UHFFFAOYSA-N
XLogP3.90
TPSA215.33 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.71
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 142339397) is 2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is [H]/N=C(\NC(=O)OC(C)OC(C)=O)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is VTJAHVFSXJXNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O10/c1-5-22-16-27(32(43)38-24-10-8-23(9-11-24)31(36)40-35(46)50-20(3)49-19(2)42)26(17-29(22)47-4)25-12-13-28(33(44)37-18-21-6-7-21)39-30(25)34(45)48-15-14-41/h5,8-13,16-17,20-21,41H,1,6-7,14-15,18H2,2-4H3,(H,37,44)(H,38,43)(H2,36,40,46).
What are the key properties of 2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 687.71 g/mol, XLogP of 3.90, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[2-[[4-[N-(1-acetyloxyethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 142339397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).