[(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

C36H39F3N6O9 — CID 172714304

IUPAC[(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
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)OCOC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C34H38N6O7.C2HF3O2/c1-5-20-14-25(31(41)39-22-10-8-21(9-11-22)30(36)37)24(15-27(20)45-4)23-12-13-26(32(42)38-16-19-6-7-19)40-29(23)34(44)47-17-46-33(43)28(35)18(2)3;3-2(4,5)1(6)7/h5,8-15,18-19,28H,1,6-7,16-17,35H2,2-4H3,(H3,36,37)(H,38,42)(H,39,41);(H,6,7)/t28-;/m0./s1
InChIKeyFQTKPDSTLUVEDU-JCOPYZAKSA-N
MW756.73 g/mol
LogP4.35
Rot. Bonds14

About [(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

[(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 (PubChem CID 172714304) has the molecular formula C36H39F3N6O9 and a molecular weight of 756.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172714304
Molecular FormulaC36H39F3N6O9
Molecular Weight756.73 g/mol
Exact Mass756.27
IUPAC Name[(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
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)OCOC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C34H38N6O7.C2HF3O2/c1-5-20-14-25(31(41)39-22-10-8-21(9-11-22)30(36)37)24(15-27(20)45-4)23-12-13-26(32(42)38-16-19-6-7-19)40-29(23)34(44)47-17-46-33(43)28(35)18(2)3;3-2(4,5)1(6)7/h5,8-15,18-19,28H,1,6-7,16-17,35H2,2-4H3,(H3,36,37)(H,38,42)(H,39,41);(H,6,7)/t28-;/m0./s1
InChIKeyFQTKPDSTLUVEDU-JCOPYZAKSA-N
XLogP4.35
TPSA246.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.73
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)OCOC(=O)[C@@H](N)C(C)C)cc1.
What is the InChIKey of [(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?
The InChIKey is FQTKPDSTLUVEDU-JCOPYZAKSA-N. The full InChI is InChI=1S/C34H38N6O7.C2HF3O2/c1-5-20-14-25(31(41)39-22-10-8-21(9-11-22)30(36)37)24(15-27(20)45-4)23-12-13-26(32(42)38-16-19-6-7-19)40-29(23)34(44)47-17-46-33(43)28(35)18(2)3;3-2(4,5)1(6)7/h5,8-15,18-19,28H,1,6-7,16-17,35H2,2-4H3,(H3,36,37)(H,38,42)(H,39,41);(H,6,7)/t28-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 756.73 g/mol, XLogP of 4.35, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172714304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).