(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H39N5O4 — CID 167481882

IUPAC(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC3(CCC3)NC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C24H39N5O4/c1-22(2,3)17(25)21(33)29-11-13-15(23(13,4)5)16(29)20(32)27-14(18(26)30)9-12-10-24(7-6-8-24)28-19(12)31/h12-17H,6-11,25H2,1-5H3,(H2,26,30)(H,27,32)(H,28,31)/t12-,13+,14+,15+,16+,17-/m1/s1
InChIKeyUQMWWWAPEUZAKO-LGNVQCELSA-N
MW461.61 g/mol
LogP0.26
Rot. Bonds6

About (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167481882) has the molecular formula C24H39N5O4 and a molecular weight of 461.61 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167481882
Molecular FormulaC24H39N5O4
Molecular Weight461.61 g/mol
Exact Mass461.30
IUPAC Name(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC3(CCC3)NC1=O)C(N)=O)C2(C)C
InChIInChI=1S/C24H39N5O4/c1-22(2,3)17(25)21(33)29-11-13-15(23(13,4)5)16(29)20(32)27-14(18(26)30)9-12-10-24(7-6-8-24)28-19(12)31/h12-17H,6-11,25H2,1-5H3,(H2,26,30)(H,27,32)(H,28,31)/t12-,13+,14+,15+,16+,17-/m1/s1
InChIKeyUQMWWWAPEUZAKO-LGNVQCELSA-N
XLogP0.26
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

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
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705594
(1R,2S,5S)-3-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163739110
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481266
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166840326
(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)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58818626
methyl (2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-(6,6-dimethyl-2-oxopiperidin-3-yl)propanoate
CID 167482095
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
oxolan-3-yl N-[(2S)-1-[(1R,2S,5S)-2-[[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167481787
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167480981
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167481882) is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC3(CCC3)NC1=O)C(N)=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is UQMWWWAPEUZAKO-LGNVQCELSA-N. The full InChI is InChI=1S/C24H39N5O4/c1-22(2,3)17(25)21(33)29-11-13-15(23(13,4)5)16(29)20(32)27-14(18(26)30)9-12-10-24(7-6-8-24)28-19(12)31/h12-17H,6-11,25H2,1-5H3,(H2,26,30)(H,27,32)(H,28,31)/t12-,13+,14+,15+,16+,17-/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167481882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).