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

C35H39N5O7 — CID 134479552

IUPAC1-(2,2-dimethylpropanoyloxy)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)OC(C)OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C35H39N5O7/c1-7-21-16-26(31(41)39-23-12-10-22(11-13-23)30(36)37)25(17-28(21)45-6)24-14-15-27(32(42)38-18-20-8-9-20)40-29(24)33(43)46-19(2)47-34(44)35(3,4)5/h7,10-17,19-20H,1,8-9,18H2,2-6H3,(H3,36,37)(H,38,42)(H,39,41)
InChIKeyJBUUUXPBIOOLBC-UHFFFAOYSA-N
MW641.73 g/mol
LogP5.17
Rot. Bonds12

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

1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 134479552) has the molecular formula C35H39N5O7 and a molecular weight of 641.73 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID134479552
Molecular FormulaC35H39N5O7
Molecular Weight641.73 g/mol
Exact Mass641.28
IUPAC Name1-(2,2-dimethylpropanoyloxy)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)OC(C)OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C35H39N5O7/c1-7-21-16-26(31(41)39-23-12-10-22(11-13-23)30(36)37)25(17-28(21)45-6)24-14-15-27(32(42)38-18-20-8-9-20)40-29(24)33(43)46-19(2)47-34(44)35(3,4)5/h7,10-17,19-20H,1,8-9,18H2,2-6H3,(H3,36,37)(H,38,42)(H,39,41)
InChIKeyJBUUUXPBIOOLBC-UHFFFAOYSA-N
XLogP5.17
TPSA182.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 134479552) is 1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)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)OC(C)OC(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is JBUUUXPBIOOLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O7/c1-7-21-16-26(31(41)39-23-12-10-22(11-13-23)30(36)37)25(17-28(21)45-6)24-14-15-27(32(42)38-18-20-8-9-20)40-29(24)33(43)46-19(2)47-34(44)35(3,4)5/h7,10-17,19-20H,1,8-9,18H2,2-6H3,(H3,36,37)(H,38,42)(H,39,41).
What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 641.73 g/mol, XLogP of 5.17, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyloxy)ethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 134479552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).