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

C22H36N4O6 — CID 174170154

IUPACtert-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
SMILESC[C@H]1[C@H]2[C@@H](CC[C@H]1O)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C22H36N4O6/c1-11-15(27)6-5-13-10-26(21(31)32-22(2,3)4)17(16(11)13)20(30)25-14(18(23)28)9-12-7-8-24-19(12)29/h11-17,27H,5-10H2,1-4H3,(H2,23,28)(H,24,29)(H,25,30)/t11-,12+,13+,14+,15-,16+,17+/m1/s1
InChIKeyVSGGFDFURVWBQZ-SHXIOTAHSA-N
MW452.55 g/mol
LogP0.13
Rot. Bonds5

About 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

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 (PubChem CID 174170154) has the molecular formula C22H36N4O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174170154
Molecular FormulaC22H36N4O6
Molecular Weight452.55 g/mol
Exact Mass452.26
IUPAC Nametert-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
SMILESC[C@H]1[C@H]2[C@@H](CC[C@H]1O)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O
InChIInChI=1S/C22H36N4O6/c1-11-15(27)6-5-13-10-26(21(31)32-22(2,3)4)17(16(11)13)20(30)25-14(18(23)28)9-12-7-8-24-19(12)29/h11-17,27H,5-10H2,1-4H3,(H2,23,28)(H,24,29)(H,25,30)/t11-,12+,13+,14+,15-,16+,17+/m1/s1
InChIKeyVSGGFDFURVWBQZ-SHXIOTAHSA-N
XLogP0.13
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 (1R,2S,5S)-2-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171088155
tert-butyl (1R,2S,5S)-2-[[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177280011
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 (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171088226
tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 175458562
tert-butyl (1R,2S,5S)-2-[[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-hydroxymethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 170195521
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
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
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-(oxetane-3-carbonylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H]2[C@@H](CC[C@H]1O)CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.
What is the InChIKey of 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?
The InChIKey is VSGGFDFURVWBQZ-SHXIOTAHSA-N. The full InChI is InChI=1S/C22H36N4O6/c1-11-15(27)6-5-13-10-26(21(31)32-22(2,3)4)17(16(11)13)20(30)25-14(18(23)28)9-12-7-8-24-19(12)29/h11-17,27H,5-10H2,1-4H3,(H2,23,28)(H,24,29)(H,25,30)/t11-,12+,13+,14+,15-,16+,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 452.55 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174170154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).