[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate

C24H33FN4O4 — CID 175449389

IUPAC[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate
SMILESCc1noc(C)c1-c1cnc(NC(=O)[C@@H](OC(=O)NC(C)(C)C)C2CCCCCC2)c(F)c1
InChIInChI=1S/C24H33FN4O4/c1-14-19(15(2)33-29-14)17-12-18(25)21(26-13-17)27-22(30)20(16-10-8-6-7-9-11-16)32-23(31)28-24(3,4)5/h12-13,16,20H,6-11H2,1-5H3,(H,28,31)(H,26,27,30)/t20-/m0/s1
InChIKeyMAQILGURHNLKME-FQEVSTJZSA-N
MW460.55 g/mol
LogP5.29
Rot. Bonds5

About [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate

[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate (PubChem CID 175449389) has the molecular formula C24H33FN4O4 and a molecular weight of 460.55 g/mol. Its IUPAC name is [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate
PubChem CID175449389
Molecular FormulaC24H33FN4O4
Molecular Weight460.55 g/mol
Exact Mass460.25
IUPAC Name[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate
SMILESCc1noc(C)c1-c1cnc(NC(=O)[C@@H](OC(=O)NC(C)(C)C)C2CCCCCC2)c(F)c1
InChIInChI=1S/C24H33FN4O4/c1-14-19(15(2)33-29-14)17-12-18(25)21(26-13-17)27-22(30)20(16-10-8-6-7-9-11-16)32-23(31)28-24(3,4)5/h12-13,16,20H,6-11H2,1-5H3,(H,28,31)(H,26,27,30)/t20-/m0/s1
InChIKeyMAQILGURHNLKME-FQEVSTJZSA-N
XLogP5.29
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate (CID 175449389) is [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate is Cc1noc(C)c1-c1cnc(NC(=O)[C@@H](OC(=O)NC(C)(C)C)C2CCCCCC2)c(F)c1.
What is the InChIKey of [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate?
The InChIKey is MAQILGURHNLKME-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H33FN4O4/c1-14-19(15(2)33-29-14)17-12-18(25)21(26-13-17)27-22(30)20(16-10-8-6-7-9-11-16)32-23(31)28-24(3,4)5/h12-13,16,20H,6-11H2,1-5H3,(H,28,31)(H,26,27,30)/t20-/m0/s1.
What are the key properties of [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate?
[(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate has a molecular weight of 460.55 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cycloheptyl-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluoro-2-pyridinyl]amino]-2-oxoethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175449389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).