tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate

C26H25ClN2O4 — CID 52916493

IUPACtert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25ClN2O4/c1-26(2,3)33-25(32)29-22(17-10-6-4-7-11-17)24(31)28-21-15-14-19(27)16-20(21)23(30)18-12-8-5-9-13-18/h4-16,22H,1-3H3,(H,28,31)(H,29,32)/t22-/m0/s1
InChIKeyDUFCMUCAZAXDBI-QFIPXVFZSA-N
MW464.95 g/mol
LogP5.78
Rot. Bonds6

About tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate (PubChem CID 52916493) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate
PubChem CID52916493
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Nametert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25ClN2O4/c1-26(2,3)33-25(32)29-22(17-10-6-4-7-11-17)24(31)28-21-15-14-19(27)16-20(21)23(30)18-12-8-5-9-13-18/h4-16,22H,1-3H3,(H,28,31)(H,29,32)/t22-/m0/s1
InChIKeyDUFCMUCAZAXDBI-QFIPXVFZSA-N
XLogP5.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1-(3-Chloro-2-formyl-phenylcarbamoyl)-2-methyl-propyl)-carbamic acid tert-butyl ester
CID 5288602
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CID 200017
N-(2-Benzoyl-4-chlorophenyl)-N-methylglycinamide
CID 12746775
2-(2-Acetylanilino)-2-(2,6-dichlorophenyl)acetamide
CID 455191
N-(2-benzoyl-4-chlorophenyl)benzamide
CID 769981
Avizafone
CID 71968
Lorzafone
CID 54760
4-Morpholineacetamide, N-(2-benzoyl-4-chlorophenyl)-
CID 173684
5-Chloro-2'-fluoro-2-diethyaminoethylaminobenzophenone
CID 526493
(2S)-N-{2-[(4-chlorophenyl)amino]ethyl}-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648347
(2S)-2-[(4-chloro-2-methylphenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
CID 164887484
(2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]-3-phenylpropanamide
CID 168297674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate (CID 52916493) is tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate?
The InChIKey is DUFCMUCAZAXDBI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-26(2,3)33-25(32)29-22(17-10-6-4-7-11-17)24(31)28-21-15-14-19(27)16-20(21)23(30)18-12-8-5-9-13-18/h4-16,22H,1-3H3,(H,28,31)(H,29,32)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate has a molecular weight of 464.95 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(2-benzoyl-4-chloroanilino)-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 52916493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).