Basic information
- Standard SMILES
CC(C)c1ccc2c(Nc3cc(C(=O)N[C@@H](C)c4ccccc4)ccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1- InChIKey
KXFDKGHLEOVRMJ-DEOSSOPVSA-N- Molecular formula
- C37H39N5O3S
- Average molar mass
- 633.8 g/mol
- Monoisotopic mass
- 633.2773613
Names & identifiers
- Preferred name
- (S)-tert-butyl 4-(2-(7-isopropylquinazolin-4-ylamino)-4-(1-phenylethylcarbamoyl)phenylthio)phenylcarbamate
- IUPAC
- tert-butyl N-[4-[4-[[(1S)-1-phenylethyl]carbamoyl]-2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
Names & synonyms
SCHEMBL1455688KXFDKGHLEOVRMJ-DEOSSOPVSA-N(S)-tert-butyl 4-(2-(7-isopropylquinazolin-4-ylamino)-4-(1-phenylethylcarbamoyl)phenylthio)phenylcarbamate(S)-tert-butyl 4-(2-(7-isopropylquinazoline-4-ylamino)-4-(1-phenylethylcarbamoyl)phenylthio)phenylcarbamate
Database identifiers
- PubChem CID
- 67040887
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 977
Related reactions
4 records
Compound notes
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