3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride

C34H39ClN6O7 — CID 142339529

IUPAC3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OCCCCCN)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C34H38N6O7.ClH/c1-3-21-17-26(31(41)38-23-11-9-22(10-12-23)30(36)40-34(45)47-16-6-4-5-15-35)25(18-28(21)46-2)24-13-14-27(39-29(24)33(43)44)32(42)37-19-20-7-8-20;/h3,9-14,17-18,20H,1,4-8,15-16,19,35H2,2H3,(H,37,42)(H,38,41)(H,43,44)(H2,36,40,45);1H
InChIKeyYYJFQYMHIYNSAO-UHFFFAOYSA-N
MW679.17 g/mol
LogP5.09
Rot. Bonds15

About 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride

3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride (PubChem CID 142339529) has the molecular formula C34H39ClN6O7 and a molecular weight of 679.17 g/mol. Its IUPAC name is 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride
PubChem CID142339529
Molecular FormulaC34H39ClN6O7
Molecular Weight679.17 g/mol
Exact Mass678.26
IUPAC Name3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride
SMILESCl.[H]/N=C(\NC(=O)OCCCCCN)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C34H38N6O7.ClH/c1-3-21-17-26(31(41)38-23-11-9-22(10-12-23)30(36)40-34(45)47-16-6-4-5-15-35)25(18-28(21)46-2)24-13-14-27(39-29(24)33(43)44)32(42)37-19-20-7-8-20;/h3,9-14,17-18,20H,1,4-8,15-16,19,35H2,2H3,(H,37,42)(H,38,41)(H,43,44)(H2,36,40,45);1H
InChIKeyYYJFQYMHIYNSAO-UHFFFAOYSA-N
XLogP5.09
TPSA205.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 55.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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Related Compounds

6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid
CID 142339437
1-carboxyoxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339559
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;propane
CID 142339378
(2S)-5-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]-2-hydroxypentanoic acid
CID 142339368
3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid
CID 142339268
1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339286
[(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-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339539
chloroform;2-hydroxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate;hydrochloride
CID 155070328
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
propyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479808
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339630

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride (CID 142339529) is 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride is Cl.[H]/N=C(\NC(=O)OCCCCCN)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1.
What is the InChIKey of 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride?
The InChIKey is YYJFQYMHIYNSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O7.ClH/c1-3-21-17-26(31(41)38-23-11-9-22(10-12-23)30(36)40-34(45)47-16-6-4-5-15-35)25(18-28(21)46-2)24-13-14-27(39-29(24)33(43)44)32(42)37-19-20-7-8-20;/h3,9-14,17-18,20H,1,4-8,15-16,19,35H2,2H3,(H,37,42)(H,38,41)(H,43,44)(H2,36,40,45);1H.
What are the key properties of 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride?
3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 679.17 g/mol, XLogP of 5.09, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 142339529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).