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

C29H42N4O7S — CID 59423380

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)NS(=O)(=O)c3ccccc3)CC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C29H42N4O7S/c1-26(2,3)21(30-25(37)40-27(4,5)6)23(35)33-16-18-19(28(18,7)8)20(33)22(34)31-29(14-15-29)24(36)32-41(38,39)17-12-10-9-11-13-17/h9-13,18-21H,14-16H2,1-8H3,(H,30,37)(H,31,34)(H,32,36)/t18-,19-,20-,21+/m0/s1
InChIKeyYKEOLFUBZOHHEX-XSDIEEQYSA-N
MW590.74 g/mol
LogP2.56
Rot. Bonds7

About 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

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 (PubChem CID 59423380) has the molecular formula C29H42N4O7S and a molecular weight of 590.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59423380
Molecular FormulaC29H42N4O7S
Molecular Weight590.74 g/mol
Exact Mass590.28
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)NS(=O)(=O)c3ccccc3)CC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C29H42N4O7S/c1-26(2,3)21(30-25(37)40-27(4,5)6)23(35)33-16-18-19(28(18,7)8)20(33)22(34)31-29(14-15-29)24(36)32-41(38,39)17-12-10-9-11-13-17/h9-13,18-21H,14-16H2,1-8H3,(H,30,37)(H,31,34)(H,32,36)/t18-,19-,20-,21+/m0/s1
InChIKeyYKEOLFUBZOHHEX-XSDIEEQYSA-N
XLogP2.56
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(1R,2S,5S)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58769809
methyl 2-[1-[[(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]cyclopropyl]-2-oxoacetate
CID 58908752
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 (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
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
(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2R)-1-cyclopropyl-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58771790
(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58771798
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
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
(1R,2S)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766440
tert-butyl N-[1-[6,6-dimethyl-2-[(1-oxamoylcyclopropyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21017664
methyl 2-[[(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]-3-pyridin-2-ylbutanoate
CID 170164889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC1(C(=O)NS(=O)(=O)c3ccccc3)CC1)C2(C)C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is YKEOLFUBZOHHEX-XSDIEEQYSA-N. The full InChI is InChI=1S/C29H42N4O7S/c1-26(2,3)21(30-25(37)40-27(4,5)6)23(35)33-16-18-19(28(18,7)8)20(33)22(34)31-29(14-15-29)24(36)32-41(38,39)17-12-10-9-11-13-17/h9-13,18-21H,14-16H2,1-8H3,(H,30,37)(H,31,34)(H,32,36)/t18-,19-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 590.74 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59423380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).