6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide

C34H35N5O4 — CID 142138472

IUPAC6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide
SMILESC/N=C(\N)c1ccc(NC(=O)c2cc(OCc3ccccc3)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(C)=O)cc1
InChIInChI=1S/C34H35N5O4/c1-21(2)19-37-34(42)30-17-16-28(31(39-30)22(3)40)27-15-14-26(43-20-23-8-6-5-7-9-23)18-29(27)33(41)38-25-12-10-24(11-13-25)32(35)36-4/h5-18,21H,19-20H2,1-4H3,(H2,35,36)(H,37,42)(H,38,41)
InChIKeyYOMJEMNCROWGIF-UHFFFAOYSA-N
MW577.69 g/mol
LogP5.50
Rot. Bonds11

About 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide

6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide (PubChem CID 142138472) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide
PubChem CID142138472
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Name6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide
SMILESC/N=C(\N)c1ccc(NC(=O)c2cc(OCc3ccccc3)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(C)=O)cc1
InChIInChI=1S/C34H35N5O4/c1-21(2)19-37-34(42)30-17-16-28(31(39-30)22(3)40)27-15-14-26(43-20-23-8-6-5-7-9-23)18-29(27)33(41)38-25-12-10-24(11-13-25)32(35)36-4/h5-18,21H,19-20H2,1-4H3,(H2,35,36)(H,37,42)(H,38,41)
InChIKeyYOMJEMNCROWGIF-UHFFFAOYSA-N
XLogP5.50
TPSA135.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 142138526
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
2-[2-methylperoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-5-phenylmethoxybenzoic acid
CID 20826195
3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 22336140
N-(2-methylpropyl)-N'-(4-phenylmethoxyphenyl)propanediamide
CID 108941699
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406
N-(2-methylpropyl)-2-(4-phenylmethoxyanilino)pyrimidine-5-carboxamide
CID 109248589
2,4,5-trimethyl-N-(4-phenylmethoxyphenyl)benzamide
CID 100708399
2-N-(2-methylpropyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109094464
N-[4-(2-methylpropoxy)phenyl]-3-phenylmethoxybenzamide
CID 17148534
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The IUPAC name of 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide (CID 142138472) is 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide is C/N=C(\N)c1ccc(NC(=O)c2cc(OCc3ccccc3)ccc2-c2ccc(C(=O)NCC(C)C)nc2C(C)=O)cc1.
What is the InChIKey of 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
The InChIKey is YOMJEMNCROWGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-21(2)19-37-34(42)30-17-16-28(31(39-30)22(3)40)27-15-14-26(43-20-23-8-6-5-7-9-23)18-29(27)33(41)38-25-12-10-24(11-13-25)32(35)36-4/h5-18,21H,19-20H2,1-4H3,(H2,35,36)(H,37,42)(H,38,41).
What are the key properties of 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide?
6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-[2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]-4-phenylmethoxyphenyl]-N-(2-methylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 142138472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).