5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid

C34H35N3O7S — CID 176920612

IUPAC5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid
SMILESCOC(=O)c1nc(C(=O)O)ccc1-c1ccc(-c2sccc2C)cc1C(=O)Nc1c(C)cc(CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C34H35N3O7S/c1-18-12-13-45-29(18)22-8-9-23(24-10-11-26(31(39)40)36-28(24)32(41)43-7)25(16-22)30(38)37-27-19(2)14-21(15-20(27)3)17-35-33(42)44-34(4,5)6/h8-16H,17H2,1-7H3,(H,35,42)(H,37,38)(H,39,40)
InChIKeyQCCFSIGGBBITEC-UHFFFAOYSA-N
MW629.74 g/mol
LogP7.16
Rot. Bonds8

About 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid

5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid (PubChem CID 176920612) has the molecular formula C34H35N3O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid
PubChem CID176920612
Molecular FormulaC34H35N3O7S
Molecular Weight629.74 g/mol
Exact Mass629.22
IUPAC Name5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid
SMILESCOC(=O)c1nc(C(=O)O)ccc1-c1ccc(-c2sccc2C)cc1C(=O)Nc1c(C)cc(CNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C34H35N3O7S/c1-18-12-13-45-29(18)22-8-9-23(24-10-11-26(31(39)40)36-28(24)32(41)43-7)25(16-22)30(38)37-27-19(2)14-21(15-20(27)3)17-35-33(42)44-34(4,5)6/h8-16H,17H2,1-7H3,(H,35,42)(H,37,38)(H,39,40)
InChIKeyQCCFSIGGBBITEC-UHFFFAOYSA-N
XLogP7.16
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid with MolForge

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Related Compounds

methyl 3-[9-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[ethyl(propyl)amino]pyridine-2-carboxylate
CID 176920672
tert-butyl N-[[4-[[2-bromo-5-[3-(2-methoxyethyl)thiophen-2-yl]benzoyl]amino]phenyl]methyl]carbamate
CID 176920653
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate
CID 153279614
tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453641
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920338
methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate
CID 171792090
8-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]quinoline-2-carboxylic acid
CID 129451004
5-ethyl-6-methoxycarbonylpyridine-2-carboxylic acid
CID 176920520
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane
CID 176919907

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid (CID 176920612) is 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid is COC(=O)c1nc(C(=O)O)ccc1-c1ccc(-c2sccc2C)cc1C(=O)Nc1c(C)cc(CNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid?
The InChIKey is QCCFSIGGBBITEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O7S/c1-18-12-13-45-29(18)22-8-9-23(24-10-11-26(31(39)40)36-28(24)32(41)43-7)25(16-22)30(38)37-27-19(2)14-21(15-20(27)3)17-35-33(42)44-34(4,5)6/h8-16H,17H2,1-7H3,(H,35,42)(H,37,38)(H,39,40).
What are the key properties of 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid?
5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid has a molecular weight of 629.74 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4-(3-methylthiophen-2-yl)phenyl]-6-methoxycarbonylpyridine-2-carboxylic acid is sourced from PubChem (CID 176920612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).