tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate

C29H30ClN3O6 — CID 101154818

IUPACtert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1NC(=O)c1cc(Cl)cc(C(=O)Nc2ccccc2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C29H30ClN3O6/c1-28(2,3)38-26(36)18-11-7-9-13-20(18)32-24(34)22-15-17(30)16-23(31-22)25(35)33-21-14-10-8-12-19(21)27(37)39-29(4,5)6/h7-16H,1-6H3,(H,32,34)(H,33,35)
InChIKeyTZWZSYZBJNUQNA-UHFFFAOYSA-N
MW552.03 g/mol
LogP6.15
Rot. Bonds6

About tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate

tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate (PubChem CID 101154818) has the molecular formula C29H30ClN3O6 and a molecular weight of 552.03 g/mol. Its IUPAC name is tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
PubChem CID101154818
Molecular FormulaC29H30ClN3O6
Molecular Weight552.03 g/mol
Exact Mass551.18
IUPAC Nametert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1NC(=O)c1cc(Cl)cc(C(=O)Nc2ccccc2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C29H30ClN3O6/c1-28(2,3)38-26(36)18-11-7-9-13-20(18)32-24(34)22-15-17(30)16-23(31-22)25(35)33-21-14-10-8-12-19(21)27(37)39-29(4,5)6/h7-16H,1-6H3,(H,32,34)(H,33,35)
InChIKeyTZWZSYZBJNUQNA-UHFFFAOYSA-N
XLogP6.15
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[[4-chloro-6-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 11994056
tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate
CID 18974691
tert-butyl 2-[(4-chloropyridine-2-carbonyl)amino]-4-phenylbenzoate;tert-butyl 4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoate;4-phenyl-2-[(4-phenylpyridine-2-carbonyl)amino]benzoic acid
CID 160517661
methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332675
methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109373726
2,3,3-trimethylbutan-2-yl 2-acetamidobenzoate
CID 122596329
methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170
CID 71111006
CID 71111006
tert-butyl 3-chloronaphthalene-2-carboxylate
CID 133063668
tert-butyl 2-[(5-bromopyridine-2-carbonyl)amino]-4-phenylbenzoate
CID 58508787
methyl 2-[(5-chloro-2-methylbenzoyl)amino]benzoate
CID 115532221
tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate
CID 72566185

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate (CID 101154818) is tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate is CC(C)(C)OC(=O)c1ccccc1NC(=O)c1cc(Cl)cc(C(=O)Nc2ccccc2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate?
The InChIKey is TZWZSYZBJNUQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O6/c1-28(2,3)38-26(36)18-11-7-9-13-20(18)32-24(34)22-15-17(30)16-23(31-22)25(35)33-21-14-10-8-12-19(21)27(37)39-29(4,5)6/h7-16H,1-6H3,(H,32,34)(H,33,35).
What are the key properties of tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate?
tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate has a molecular weight of 552.03 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 101154818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).