[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C36H42N6O7 — CID 134479965

IUPAC[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 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@H](C)OC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C36H42N6O7/c1-6-22-15-27(33(43)41-24-11-9-23(10-12-24)32(38)39)26(16-29(22)47-5)25-13-14-28(34(44)40-17-21-7-8-21)42-31(25)36(46)48-18-20(4)49-35(45)30(37)19(2)3/h6,9-16,19-21,30H,1,7-8,17-18,37H2,2-5H3,(H3,38,39)(H,40,44)(H,41,43)/t20-,30-/m0/s1
InChIKeyPNWHCLJNTUQISJ-WRGVRERRSA-N
MW670.77 g/mol
LogP4.15
Rot. Bonds15

About [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 134479965) has the molecular formula C36H42N6O7 and a molecular weight of 670.77 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID134479965
Molecular FormulaC36H42N6O7
Molecular Weight670.77 g/mol
Exact Mass670.31
IUPAC Name[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 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@H](C)OC(=O)[C@@H](N)C(C)C)cc1
InChIInChI=1S/C36H42N6O7/c1-6-22-15-27(33(43)41-24-11-9-23(10-12-24)32(38)39)26(16-29(22)47-5)25-13-14-28(34(44)40-17-21-7-8-21)42-31(25)36(46)48-18-20(4)49-35(45)30(37)19(2)3/h6,9-16,19-21,30H,1,7-8,17-18,37H2,2-5H3,(H3,38,39)(H,40,44)(H,41,43)/t20-,30-/m0/s1
InChIKeyPNWHCLJNTUQISJ-WRGVRERRSA-N
XLogP4.15
TPSA208.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.77
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479890
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479779
propyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479808
chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
CID 155070328
sulfo 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 145022191
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;propane
CID 142339378
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339303
1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339519
chloroform;[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 155070338
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339485
ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479751
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339321

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 134479965) is [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 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@H](C)OC(=O)[C@@H](N)C(C)C)cc1.
What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is PNWHCLJNTUQISJ-WRGVRERRSA-N. The full InChI is InChI=1S/C36H42N6O7/c1-6-22-15-27(33(43)41-24-11-9-23(10-12-24)32(38)39)26(16-29(22)47-5)25-13-14-28(34(44)40-17-21-7-8-21)42-31(25)36(46)48-18-20(4)49-35(45)30(37)19(2)3/h6,9-16,19-21,30H,1,7-8,17-18,37H2,2-5H3,(H3,38,39)(H,40,44)(H,41,43)/t20-,30-/m0/s1.
What are the key properties of [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 670.77 g/mol, XLogP of 4.15, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 134479965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).