1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C36H42N6O7 — CID 134479890

IUPAC1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 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)OC(=O)[C@@H](N)[C@@H](C)CC)cc1
InChIInChI=1S/C36H42N6O7/c1-6-19(3)30(37)35(45)48-20(4)49-36(46)31-25(14-15-28(42-31)34(44)40-18-21-8-9-21)26-17-29(47-5)22(7-2)16-27(26)33(43)41-24-12-10-23(11-13-24)32(38)39/h7,10-17,19-21,30H,2,6,8-9,18,37H2,1,3-5H3,(H3,38,39)(H,40,44)(H,41,43)/t19-,20?,30-/m0/s1
InChIKeyNLHPYTJOUCYZEV-SZGZLSOASA-N
MW670.77 g/mol
LogP4.50
Rot. Bonds15

About 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 134479890) has the molecular formula C36H42N6O7 and a molecular weight of 670.77 g/mol. Its IUPAC name is 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID134479890
Molecular FormulaC36H42N6O7
Molecular Weight670.77 g/mol
Exact Mass670.31
IUPAC Name1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 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)OC(=O)[C@@H](N)[C@@H](C)CC)cc1
InChIInChI=1S/C36H42N6O7/c1-6-19(3)30(37)35(45)48-20(4)49-36(46)31-25(14-15-28(42-31)34(44)40-18-21-8-9-21)26-17-29(47-5)22(7-2)16-27(26)33(43)41-24-12-10-23(11-13-24)32(38)39/h7,10-17,19-21,30H,2,6,8-9,18,37H2,1,3-5H3,(H3,38,39)(H,40,44)(H,41,43)/t19-,20?,30-/m0/s1
InChIKeyNLHPYTJOUCYZEV-SZGZLSOASA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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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Related Compounds

1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479779
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
[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]oxypropyl] 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479965
[(2S,3S)-2-amino-3-methylpentanoyl]oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339220
(2-amino-3-methylpentanoyl)oxymethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 155070334
propyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479808
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
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;propane
CID 142339378
sulfo 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 145022191
chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
CID 155070328
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 134479890) is 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 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)OC(=O)[C@@H](N)[C@@H](C)CC)cc1.
What is the InChIKey of 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is NLHPYTJOUCYZEV-SZGZLSOASA-N. The full InChI is InChI=1S/C36H42N6O7/c1-6-19(3)30(37)35(45)48-20(4)49-36(46)31-25(14-15-28(42-31)34(44)40-18-21-8-9-21)26-17-29(47-5)22(7-2)16-27(26)33(43)41-24-12-10-23(11-13-24)32(38)39/h7,10-17,19-21,30H,2,6,8-9,18,37H2,1,3-5H3,(H3,38,39)(H,40,44)(H,41,43)/t19-,20?,30-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 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 4.50, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 134479890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).