tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate

C29H32ClN3O4 — CID 86589345

IUPACtert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-c3ccc(C(C)C)nc3)c2)cc1Cl
InChIInChI=1S/C29H32ClN3O4/c1-17(2)23-11-10-21(16-31-23)19-8-7-9-20(13-19)26(34)15-27(35)32-25-14-22(30)18(3)12-24(25)33-28(36)37-29(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,32,35)(H,33,36)
InChIKeyPIERZSOCQXGZKD-UHFFFAOYSA-N
MW522.05 g/mol
LogP7.39
Rot. Bonds7

About tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate

tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate (PubChem CID 86589345) has the molecular formula C29H32ClN3O4 and a molecular weight of 522.05 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate
PubChem CID86589345
Molecular FormulaC29H32ClN3O4
Molecular Weight522.05 g/mol
Exact Mass521.21
IUPAC Nametert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-c3ccc(C(C)C)nc3)c2)cc1Cl
InChIInChI=1S/C29H32ClN3O4/c1-17(2)23-11-10-21(16-31-23)19-8-7-9-20(13-19)26(34)15-27(35)32-25-14-22(30)18(3)12-24(25)33-28(36)37-29(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,32,35)(H,33,36)
InChIKeyPIERZSOCQXGZKD-UHFFFAOYSA-N
XLogP7.39
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate
CID 86589328
tert-butyl N-[5-chloro-2-[[3-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589313
tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate
CID 86589506
tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589339
[2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317923
[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22317607
tert-butyl N-[5-ethoxy-2-[[3-[3-(6-ethyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589356
[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317461
tert-butyl N-[2-[[3-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 86589413
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethoxy)phenyl]carbamate
CID 86589352
tert-butyl N-[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-pyrrol-1-ylphenyl]carbamate
CID 86589489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate (CID 86589345) is tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)c(NC(=O)CC(=O)c2cccc(-c3ccc(C(C)C)nc3)c2)cc1Cl.
What is the InChIKey of tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate?
The InChIKey is PIERZSOCQXGZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O4/c1-17(2)23-11-10-21(16-31-23)19-8-7-9-20(13-19)26(34)15-27(35)32-25-14-22(30)18(3)12-24(25)33-28(36)37-29(4,5)6/h7-14,16-17H,15H2,1-6H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate?
tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate has a molecular weight of 522.05 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86589345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).