Basic information
- Standard SMILES
COC(=O)C[C@H](NC(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1- InChIKey
QKRUFDKDKZLNLB-FQEVSTJZSA-N- Molecular formula
- C27H33ClN6O5
- Average molar mass
- 557 g/mol
Names & identifiers
- Preferred name
- (S)-methyl 3-(4-(tert-butoxycarbonylamino)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamido)-3-(4-chlorophenyl)propanoate
- IUPAC
- methyl (3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propanoate
Names & synonyms
SCHEMBL390766QKRUFDKDKZLNLB-FQEVSTJZSA-N(S)-methyl 3-(4-(tert-butoxycarbonylamino)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamido)-3-(4-chlorophenyl)propanoate
Database identifiers
- PubChem CID
- 57750405
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 869
Related reactions
2 records
Compound notes
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