tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate

C24H35FN2O5 — CID 155035954

IUPACtert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1)[C@@H](O)C=O
InChIInChI=1S/C24H35FN2O5/c1-15(20(29)14-28)17-11-12-19(18(25)13-17)26-22(30)21(16-9-7-5-6-8-10-16)27-23(31)32-24(2,3)4/h11-16,20-21,29H,5-10H2,1-4H3,(H,26,30)(H,27,31)/t15-,20-,21-/m0/s1
InChIKeyCMJPAKTVMOSLGG-JHVJFLLYSA-N
MW450.55 g/mol
LogP4.29
Rot. Bonds7

About tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 155035954) has the molecular formula C24H35FN2O5 and a molecular weight of 450.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
PubChem CID155035954
Molecular FormulaC24H35FN2O5
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Nametert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
SMILESC[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1)[C@@H](O)C=O
InChIInChI=1S/C24H35FN2O5/c1-15(20(29)14-28)17-11-12-19(18(25)13-17)26-22(30)21(16-9-7-5-6-8-10-16)27-23(31)32-24(2,3)4/h11-16,20-21,29H,5-10H2,1-4H3,(H,26,30)(H,27,31)/t15-,20-,21-/m0/s1
InChIKeyCMJPAKTVMOSLGG-JHVJFLLYSA-N
XLogP4.29
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate (CID 155035954) is tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate is C[C@@H](c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1)[C@@H](O)C=O.
What is the InChIKey of tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is CMJPAKTVMOSLGG-JHVJFLLYSA-N. The full InChI is InChI=1S/C24H35FN2O5/c1-15(20(29)14-28)17-11-12-19(18(25)13-17)26-22(30)21(16-9-7-5-6-8-10-16)27-23(31)32-24(2,3)4/h11-16,20-21,29H,5-10H2,1-4H3,(H,26,30)(H,27,31)/t15-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 450.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-3-hydroxy-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155035954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).