2-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid

C38H43F3N6O9 — CID 172765349

IUPAC2-[(2S)-2-amino-3-methylpentanoyl]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)CC)cc1
InChIInChI=1S/C36H42N6O7.C2HF3O2/c1-5-20(3)30(37)35(45)48-15-16-49-36(46)31-25(13-14-28(42-31)34(44)40-19-21-7-8-21)26-18-29(47-4)22(6-2)17-27(26)33(43)41-24-11-9-23(10-12-24)32(38)39;3-2(4,5)1(6)7/h6,9-14,17-18,20-21,30H,2,5,7-8,15-16,19,37H2,1,3-4H3,(H3,38,39)(H,40,44)(H,41,43);(H,6,7)/t20?,30-;/m0./s1
InChIKeyMFURNEFWASIOIO-MBMOAQRLSA-N
MW784.79 g/mol
LogP4.78
Rot. Bonds16

About 2-[(2S)-2-amino-3-methylpentanoyl]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-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 172765349) has the molecular formula C38H43F3N6O9 and a molecular weight of 784.79 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-methylpentanoyl]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-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID172765349
Molecular FormulaC38H43F3N6O9
Molecular Weight784.79 g/mol
Exact Mass784.30
IUPAC Name2-[(2S)-2-amino-3-methylpentanoyl]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)CC)cc1
InChIInChI=1S/C36H42N6O7.C2HF3O2/c1-5-20(3)30(37)35(45)48-15-16-49-36(46)31-25(13-14-28(42-31)34(44)40-19-21-7-8-21)26-18-29(47-4)22(6-2)17-27(26)33(43)41-24-11-9-23(10-12-24)32(38)39;3-2(4,5)1(6)7/h6,9-14,17-18,20-21,30H,2,5,7-8,15-16,19,37H2,1,3-4H3,(H3,38,39)(H,40,44)(H,41,43);(H,6,7)/t20?,30-;/m0./s1
InChIKeyMFURNEFWASIOIO-MBMOAQRLSA-N
XLogP4.78
TPSA246.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.79
LogP ≤ 54.78
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-methylpentanoyl]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-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 172765349) is 2-[(2S)-2-amino-3-methylpentanoyl]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-methylpentanoyl]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-methylpentanoyl]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)CC)cc1.
What is the InChIKey of 2-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is MFURNEFWASIOIO-MBMOAQRLSA-N. The full InChI is InChI=1S/C36H42N6O7.C2HF3O2/c1-5-20(3)30(37)35(45)48-15-16-49-36(46)31-25(13-14-28(42-31)34(44)40-19-21-7-8-21)26-18-29(47-4)22(6-2)17-27(26)33(43)41-24-11-9-23(10-12-24)32(38)39;3-2(4,5)1(6)7/h6,9-14,17-18,20-21,30H,2,5,7-8,15-16,19,37H2,1,3-4H3,(H3,38,39)(H,40,44)(H,41,43);(H,6,7)/t20?,30-;/m0./s1.
What are the key properties of 2-[(2S)-2-amino-3-methylpentanoyl]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-methylpentanoyl]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 784.79 g/mol, XLogP of 4.78, 16 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-methylpentanoyl]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 172765349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).