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

C24H39N5O6 — CID 170165831

IUPACtert-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
SMILESCC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(N)=O)C2(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H39N5O6/c1-12(28(7)22(34)35-23(2,3)4)21(33)29-11-14-16(24(14,5)6)17(29)20(32)27-15(18(25)30)10-13-8-9-26-19(13)31/h12-17H,8-11H2,1-7H3,(H2,25,30)(H,26,31)(H,27,32)/t12?,13-,14-,15?,16-,17-/m0/s1
InChIKeyWJWIVIRAORBCDR-CRZJZJLBSA-N
MW493.61 g/mol
LogP0.22
Rot. Bonds7

About 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

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 (PubChem CID 170165831) has the molecular formula C24H39N5O6 and a molecular weight of 493.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170165831
Molecular FormulaC24H39N5O6
Molecular Weight493.61 g/mol
Exact Mass493.29
IUPAC Nametert-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
SMILESCC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(N)=O)C2(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H39N5O6/c1-12(28(7)22(34)35-23(2,3)4)21(33)29-11-14-16(24(14,5)6)17(29)20(32)27-15(18(25)30)10-13-8-9-26-19(13)31/h12-17H,8-11H2,1-7H3,(H2,25,30)(H,26,31)(H,27,32)/t12?,13-,14-,15?,16-,17-/m0/s1
InChIKeyWJWIVIRAORBCDR-CRZJZJLBSA-N
XLogP0.22
TPSA151.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 164575504
(1R,2S,5S)-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166169891
(1R,2S,5S)-N-[(2S)-1-amino-3-(5,5-dideuterio-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-2-[tert-butyl(formyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169084220
(1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166949403
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166156666
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
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-(3-hydroxy-1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 176748789
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157149
(1R,2S,5S)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[2-(phenylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166735
(1R,2S,5S)-3-(2-aminopropanoyl)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170164555
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 167481523

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C[C@@H]1CCNC1=O)C(N)=O)C2(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WJWIVIRAORBCDR-CRZJZJLBSA-N. The full InChI is InChI=1S/C24H39N5O6/c1-12(28(7)22(34)35-23(2,3)4)21(33)29-11-14-16(24(14,5)6)17(29)20(32)27-15(18(25)30)10-13-8-9-26-19(13)31/h12-17H,8-11H2,1-7H3,(H2,25,30)(H,26,31)(H,27,32)/t12?,13-,14-,15?,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.61 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170165831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).