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

C41H41F3N6O9 — CID 162311299

IUPAC2-[(2S)-2-amino-3-phenylpropanoyl]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)Cc2ccccc2)cc1
InChIInChI=1S/C39H40N6O7.C2HF3O2/c1-3-25-20-30(36(46)44-27-13-11-26(12-14-27)35(41)42)29(21-33(25)50-2)28-15-16-32(37(47)43-22-24-9-10-24)45-34(28)39(49)52-18-17-51-38(48)31(40)19-23-7-5-4-6-8-23;3-2(4,5)1(6)7/h3-8,11-16,20-21,24,31H,1,9-10,17-19,22,40H2,2H3,(H3,41,42)(H,43,47)(H,44,46);(H,6,7)/t31-;/m0./s1
InChIKeyZYFSTCAJNAPXAT-YNMZEGNTSA-N
MW818.81 g/mol
LogP4.98
Rot. Bonds16

About 2-[(2S)-2-amino-3-phenylpropanoyl]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-phenylpropanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 162311299) has the molecular formula C41H41F3N6O9 and a molecular weight of 818.81 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-phenylpropanoyl]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-phenylpropanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID162311299
Molecular FormulaC41H41F3N6O9
Molecular Weight818.81 g/mol
Exact Mass818.29
IUPAC Name2-[(2S)-2-amino-3-phenylpropanoyl]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)Cc2ccccc2)cc1
InChIInChI=1S/C39H40N6O7.C2HF3O2/c1-3-25-20-30(36(46)44-27-13-11-26(12-14-27)35(41)42)29(21-33(25)50-2)28-15-16-32(37(47)43-22-24-9-10-24)45-34(28)39(49)52-18-17-51-38(48)31(40)19-23-7-5-4-6-8-23;3-2(4,5)1(6)7/h3-8,11-16,20-21,24,31H,1,9-10,17-19,22,40H2,2H3,(H3,41,42)(H,43,47)(H,44,46);(H,6,7)/t31-;/m0./s1
InChIKeyZYFSTCAJNAPXAT-YNMZEGNTSA-N
XLogP4.98
TPSA246.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.81
LogP ≤ 54.98
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-phenylpropanoyl]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-phenylpropanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 162311299) is 2-[(2S)-2-amino-3-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]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)Cc2ccccc2)cc1.
What is the InChIKey of 2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZYFSTCAJNAPXAT-YNMZEGNTSA-N. The full InChI is InChI=1S/C39H40N6O7.C2HF3O2/c1-3-25-20-30(36(46)44-27-13-11-26(12-14-27)35(41)42)29(21-33(25)50-2)28-15-16-32(37(47)43-22-24-9-10-24)45-34(28)39(49)52-18-17-51-38(48)31(40)19-23-7-5-4-6-8-23;3-2(4,5)1(6)7/h3-8,11-16,20-21,24,31H,1,9-10,17-19,22,40H2,2H3,(H3,41,42)(H,43,47)(H,44,46);(H,6,7)/t31-;/m0./s1.
What are the key properties of 2-[(2S)-2-amino-3-phenylpropanoyl]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-phenylpropanoyl]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 818.81 g/mol, XLogP of 4.98, 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-phenylpropanoyl]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 162311299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).