6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid

C31H31N5O7 — CID 142339437

IUPAC6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C31H31N5O7/c1-4-18-14-23(28(37)34-20-10-8-19(9-11-20)27(32)36-31(41)43-5-2)22(15-25(18)42-3)21-12-13-24(35-26(21)30(39)40)29(38)33-16-17-6-7-17/h4,8-15,17H,1,5-7,16H2,2-3H3,(H,33,38)(H,34,37)(H,39,40)(H2,32,36,41)
InChIKeyGTTFSTQMSDSOMQ-UHFFFAOYSA-N
MW585.62 g/mol
LogP4.56
Rot. Bonds11

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

6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid (PubChem CID 142339437) has the molecular formula C31H31N5O7 and a molecular weight of 585.62 g/mol. Its IUPAC name is 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid
PubChem CID142339437
Molecular FormulaC31H31N5O7
Molecular Weight585.62 g/mol
Exact Mass585.22
IUPAC Name6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1
InChIInChI=1S/C31H31N5O7/c1-4-18-14-23(28(37)34-20-10-8-19(9-11-20)27(32)36-31(41)43-5-2)22(15-25(18)42-3)21-12-13-24(35-26(21)30(39)40)29(38)33-16-17-6-7-17/h4,8-15,17H,1,5-7,16H2,2-3H3,(H,33,38)(H,34,37)(H,39,40)(H2,32,36,41)
InChIKeyGTTFSTQMSDSOMQ-UHFFFAOYSA-N
XLogP4.56
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride
CID 142339529
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-carboxyoxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339559
3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid
CID 142339268
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
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
(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
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
ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 134479751
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

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid (CID 142339437) is 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid is [H]/N=C(\NC(=O)OCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1.
What is the InChIKey of 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid?
The InChIKey is GTTFSTQMSDSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O7/c1-4-18-14-23(28(37)34-20-10-8-19(9-11-20)27(32)36-31(41)43-5-2)22(15-25(18)42-3)21-12-13-24(35-26(21)30(39)40)29(38)33-16-17-6-7-17/h4,8-15,17H,1,5-7,16H2,2-3H3,(H,33,38)(H,34,37)(H,39,40)(H2,32,36,41).
What are the key properties of 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid?
6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid has a molecular weight of 585.62 g/mol, XLogP of 4.56, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 142339437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).