2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C32H35N5O7 — CID 134479573

IUPAC2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(C)O)cc1
InChIInChI=1S/C32H35N5O7/c1-4-20-15-25(30(39)36-22-9-7-21(8-10-22)29(33)34)24(16-27(20)42-3)23-11-12-26(31(40)35-17-19-5-6-19)37-28(23)32(41)44-14-13-43-18(2)38/h4,7-12,15-16,18-19,38H,1,5-6,13-14,17H2,2-3H3,(H3,33,34)(H,35,40)(H,36,39)
InChIKeyVEPMYLMPYRVWPU-UHFFFAOYSA-N
MW601.66 g/mol
LogP3.59
Rot. Bonds14

About 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 134479573) has the molecular formula C32H35N5O7 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID134479573
Molecular FormulaC32H35N5O7
Molecular Weight601.66 g/mol
Exact Mass601.25
IUPAC Name2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(C)O)cc1
InChIInChI=1S/C32H35N5O7/c1-4-20-15-25(30(39)36-22-9-7-21(8-10-22)29(33)34)24(16-27(20)42-3)23-11-12-26(31(40)35-17-19-5-6-19)37-28(23)32(41)44-14-13-43-18(2)38/h4,7-12,15-16,18-19,38H,1,5-6,13-14,17H2,2-3H3,(H3,33,34)(H,35,40)(H,36,39)
InChIKeyVEPMYLMPYRVWPU-UHFFFAOYSA-N
XLogP3.59
TPSA185.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 134479573) is 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is [H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(C)O)cc1.
What is the InChIKey of 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is VEPMYLMPYRVWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7/c1-4-20-15-25(30(39)36-22-9-7-21(8-10-22)29(33)34)24(16-27(20)42-3)23-11-12-26(31(40)35-17-19-5-6-19)37-28(23)32(41)44-14-13-43-18(2)38/h4,7-12,15-16,18-19,38H,1,5-6,13-14,17H2,2-3H3,(H3,33,34)(H,35,40)(H,36,39).
What are the key properties of 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 601.66 g/mol, XLogP of 3.59, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethoxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 134479573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).