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

C37H41F3N6O9 — CID 172780070

IUPAC2-[(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
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C35H40N6O7.C2HF3O2/c1-5-21-16-26(32(42)40-23-10-8-22(9-11-23)31(37)38)25(17-28(21)46-4)24-12-13-27(33(43)39-18-20-6-7-20)41-30(24)35(45)48-15-14-47-34(44)29(36)19(2)3;3-2(4,5)1(6)7/h5,8-13,16-17,19-20,29H,1,6-7,14-15,18,36H2,2-4H3,(H3,37,38)(H,39,43)(H,40,42);(H,6,7)/t29-;/m0./s1
InChIKeyODFKZNVIXQBMQI-JMAPEOGHSA-N
MW770.76 g/mol
LogP4.39
Rot. Bonds15

About 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

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 (PubChem CID 172780070) has the molecular formula C37H41F3N6O9 and a molecular weight of 770.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID172780070
Molecular FormulaC37H41F3N6O9
Molecular Weight770.76 g/mol
Exact Mass770.29
IUPAC Name2-[(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
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C35H40N6O7.C2HF3O2/c1-5-21-16-26(32(42)40-23-10-8-22(9-11-23)31(37)38)25(17-28(21)46-4)24-12-13-27(33(43)39-18-20-6-7-20)41-30(24)35(45)48-15-14-47-34(44)29(36)19(2)3;3-2(4,5)1(6)7/h5,8-13,16-17,19-20,29H,1,6-7,14-15,18,36H2,2-4H3,(H3,37,38)(H,39,43)(H,40,42);(H,6,7)/t29-;/m0./s1
InChIKeyODFKZNVIXQBMQI-JMAPEOGHSA-N
XLogP4.39
TPSA246.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.76
LogP ≤ 54.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(=O)[C@@H](N)C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is ODFKZNVIXQBMQI-JMAPEOGHSA-N. The full InChI is InChI=1S/C35H40N6O7.C2HF3O2/c1-5-21-16-26(32(42)40-23-10-8-22(9-11-23)31(37)38)25(17-28(21)46-4)24-12-13-27(33(43)39-18-20-6-7-20)41-30(24)35(45)48-15-14-47-34(44)29(36)19(2)3;3-2(4,5)1(6)7/h5,8-13,16-17,19-20,29H,1,6-7,14-15,18,36H2,2-4H3,(H3,37,38)(H,39,43)(H,40,42);(H,6,7)/t29-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 770.76 g/mol, XLogP of 4.39, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172780070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).