tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C27H32N6O4 — CID 171466654

IUPACtert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
SMILESCn1nnc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)cc3)ccc21
InChIInChI=1S/C27H32N6O4/c1-27(2,3)37-26(35)33-12-5-13-36-24(17-33)25(34)29-21(16-28)14-18-6-8-19(9-7-18)20-10-11-23-22(15-20)30-31-32(23)4/h6-11,15,21,24H,5,12-14,17H2,1-4H3,(H,29,34)/t21-,24-/m0/s1
InChIKeyIMTWEJXELAASKR-URXFXBBRSA-N
MW504.59 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 171466654) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
PubChem CID171466654
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Nametert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
SMILESCn1nnc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)cc3)ccc21
InChIInChI=1S/C27H32N6O4/c1-27(2,3)37-26(35)33-12-5-13-36-24(17-33)25(34)29-21(16-28)14-18-6-8-19(9-7-18)20-10-11-23-22(15-20)30-31-32(23)4/h6-11,15,21,24H,5,12-14,17H2,1-4H3,(H,29,34)/t21-,24-/m0/s1
InChIKeyIMTWEJXELAASKR-URXFXBBRSA-N
XLogP3.21
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738611
tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738538
tert-butyl 2-[[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406108
tert-butyl (2S)-2-[[(1S)-2-[2-chloro-4-[4-methanimidoyl-3-(methylamino)phenyl]phenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 171466675
tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406267
tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate
CID 149316850
tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176948224
tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406186
tert-butyl (2S)-2-[[(1S)-2-[4-(7-acetamido-2,3-dihydro-1H-inden-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738660
tert-butyl (2S)-2-[[(1S)-1-cyano-2-(9-cyano-2-fluoro-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 170281576
tert-butyl 2-[[(1S)-1-cyano-2-(1-cyano-6-cyclopropyl-6-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406159
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 171466654) is tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is Cn1nnc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)cc3)ccc21.
What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is IMTWEJXELAASKR-URXFXBBRSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-27(2,3)37-26(35)33-12-5-13-36-24(17-33)25(34)29-21(16-28)14-18-6-8-19(9-7-18)20-10-11-23-22(15-20)30-31-32(23)4/h6-11,15,21,24H,5,12-14,17H2,1-4H3,(H,29,34)/t21-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?
tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(1-methylbenzotriazol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 171466654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).