tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate

C22H33F2N3O5 — CID 139926193

IUPACtert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCCN(CC)C(=O)CNC(=O)C(F)(F)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33F2N3O5/c1-6-27(7-2)17(28)14-25-19(30)22(23,24)18(29)16(13-15-11-9-8-10-12-15)26-20(31)32-21(3,4)5/h8-12,16,18,29H,6-7,13-14H2,1-5H3,(H,25,30)(H,26,31)/t16-,18?/m0/s1
InChIKeyHOQHYPTZBCPEIG-ATNAJCNCSA-N
MW457.52 g/mol
LogP2.10
Rot. Bonds10

About tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate

tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 139926193) has the molecular formula C22H33F2N3O5 and a molecular weight of 457.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID139926193
Molecular FormulaC22H33F2N3O5
Molecular Weight457.52 g/mol
Exact Mass457.24
IUPAC Nametert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
SMILESCCN(CC)C(=O)CNC(=O)C(F)(F)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H33F2N3O5/c1-6-27(7-2)17(28)14-25-19(30)22(23,24)18(29)16(13-15-11-9-8-10-12-15)26-20(31)32-21(3,4)5/h8-12,16,18,29H,6-7,13-14H2,1-5H3,(H,25,30)(H,26,31)/t16-,18?/m0/s1
InChIKeyHOQHYPTZBCPEIG-ATNAJCNCSA-N
XLogP2.10
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate
CID 67767698
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 139926238
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate (CID 139926193) is tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate is CCN(CC)C(=O)CNC(=O)C(F)(F)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is HOQHYPTZBCPEIG-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H33F2N3O5/c1-6-27(7-2)17(28)14-25-19(30)22(23,24)18(29)16(13-15-11-9-8-10-12-15)26-20(31)32-21(3,4)5/h8-12,16,18,29H,6-7,13-14H2,1-5H3,(H,25,30)(H,26,31)/t16-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 457.52 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 139926193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).