benzyl (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-carboxylate

C26H38N2O5 — CID 168917370

IUPACbenzyl (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-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OCc1ccccc1)C2(C)C)C(C)(C)C
InChIInChI=1S/C26H38N2O5/c1-24(2,3)20(27-23(31)33-25(4,5)6)21(29)28-14-17-18(26(17,7)8)19(28)22(30)32-15-16-12-10-9-11-13-16/h9-13,17-20H,14-15H2,1-8H3,(H,27,31)/t17-,18-,19-,20+/m0/s1
InChIKeyACWRULBSABYQAM-LWYYNNOASA-N
MW458.60 g/mol
LogP4.15
Rot. Bonds5

About benzyl (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-carboxylate

benzyl (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-carboxylate (PubChem CID 168917370) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is benzyl (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-carboxylate.

Molecular Properties

Compound Namebenzyl (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-carboxylate
PubChem CID168917370
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Namebenzyl (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-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OCc1ccccc1)C2(C)C)C(C)(C)C
InChIInChI=1S/C26H38N2O5/c1-24(2,3)20(27-23(31)33-25(4,5)6)21(29)28-14-17-18(26(17,7)8)19(28)22(30)32-15-16-12-10-9-11-13-16/h9-13,17-20H,14-15H2,1-8H3,(H,27,31)/t17-,18-,19-,20+/m0/s1
InChIKeyACWRULBSABYQAM-LWYYNNOASA-N
XLogP4.15
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (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-carboxylate with MolForge

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Related Compounds

benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58815013
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
benzyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59677764
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 171526040
tert-butyl 3-[[3-[[(2S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxo-4-phenylbutanoyl]amino]propanoate
CID 58606274
tert-butyl N-[1-[(1R,5S)-2-[(1-amino-4,4-dimethyl-1,2-dioxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23647805
tert-butyl N-[1-[2-[[1,2-dioxo-1-(6-phenylhexylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017501
tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 10146264
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-(benzenesulfonylcarbamoyl)cyclopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59423380
3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxopentanoic acid
CID 59115357
tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59428213

Frequently Asked Questions

What is the IUPAC name of benzyl (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-carboxylate?
The IUPAC name of benzyl (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-carboxylate (CID 168917370) is benzyl (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-carboxylate.
What is the SMILES notation for benzyl (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-carboxylate?
The canonical SMILES for benzyl (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-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)OCc1ccccc1)C2(C)C)C(C)(C)C.
What is the InChIKey of benzyl (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-carboxylate?
The InChIKey is ACWRULBSABYQAM-LWYYNNOASA-N. The full InChI is InChI=1S/C26H38N2O5/c1-24(2,3)20(27-23(31)33-25(4,5)6)21(29)28-14-17-18(26(17,7)8)19(28)22(30)32-15-16-12-10-9-11-13-16/h9-13,17-20H,14-15H2,1-8H3,(H,27,31)/t17-,18-,19-,20+/m0/s1.
What are the key properties of benzyl (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-carboxylate?
benzyl (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-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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-carboxylate is sourced from PubChem (CID 168917370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).