tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate

C27H41F2N5O6 — CID 175856051

IUPACtert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC1)C(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C(F)(F)C2
InChIInChI=1S/C27H41F2N5O6/c1-26(2,3)40-25(39)33-19(11-14-5-4-6-14)24(38)34-16-7-8-17(27(28,29)13-16)20(34)23(37)32-18(21(30)35)12-15-9-10-31-22(15)36/h14-20H,4-13H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyKEHVZAQYMFUDPN-RPZLJYRGSA-N
MW569.65 g/mol
LogP1.58
Rot. Bonds9

About tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate (PubChem CID 175856051) has the molecular formula C27H41F2N5O6 and a molecular weight of 569.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
PubChem CID175856051
Molecular FormulaC27H41F2N5O6
Molecular Weight569.65 g/mol
Exact Mass569.30
IUPAC Nametert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCC1)C(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C(F)(F)C2
InChIInChI=1S/C27H41F2N5O6/c1-26(2,3)40-25(39)33-19(11-14-5-4-6-14)24(38)34-16-7-8-17(27(28,29)13-16)20(34)23(37)32-18(21(30)35)12-15-9-10-31-22(15)36/h14-20H,4-13H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyKEHVZAQYMFUDPN-RPZLJYRGSA-N
XLogP1.58
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

ethyl (Z,4S)-4-[[(1S,3R,4S)-2-[(2R)-3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]-2-fluoro-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 175856035
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl (1S,2S,3S,6R,7R,8R,10S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-9,9-difluoro-4-azatetracyclo[5.3.1.02,6.08,10]undecane-4-carboxylate
CID 167425072
tert-butyl (2S,4R)-2-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 164701803
tert-butyl N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamate
CID 162695922
2-[[3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoic acid
CID 175458087
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170165831
tert-butyl (1S,3aR,6R,7S,7aR)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 174170154
tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
CID 168941896
(1R,3S,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 170152155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate (CID 175856051) is tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCC1)C(=O)N1[C@H]2CC[C@@H]([C@@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C(F)(F)C2.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate?
The InChIKey is KEHVZAQYMFUDPN-RPZLJYRGSA-N. The full InChI is InChI=1S/C27H41F2N5O6/c1-26(2,3)40-25(39)33-19(11-14-5-4-6-14)24(38)34-16-7-8-17(27(28,29)13-16)20(34)23(37)32-18(21(30)35)12-15-9-10-31-22(15)36/h14-20H,4-13H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t15-,16-,17-,18-,19-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate has a molecular weight of 569.65 g/mol, XLogP of 1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octan-2-yl]-3-cyclobutyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175856051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).