tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C35H56N4O8S — CID 58705574

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(=O)(=O)C1CCCC1
InChIInChI=1S/C35H56N4O8S/c1-7-8-18-25(29(40)31(42)36-19-20-48(45,46)23-16-12-13-17-23)37-30(41)28-26-24(35(26,5)6)21-39(28)32(43)27(22-14-10-9-11-15-22)38-33(44)47-34(2,3)4/h7,22-28H,1,8-21H2,2-6H3,(H,36,42)(H,37,41)(H,38,44)/t24?,25?,26?,27-,28-/m0/s1
InChIKeyPPIQUHROBUHYJL-XDZYFCLLSA-N
MW692.92 g/mol
LogP3.44
Rot. Bonds14

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 58705574) has the molecular formula C35H56N4O8S and a molecular weight of 692.92 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID58705574
Molecular FormulaC35H56N4O8S
Molecular Weight692.92 g/mol
Exact Mass692.38
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILESC=CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(=O)(=O)C1CCCC1
InChIInChI=1S/C35H56N4O8S/c1-7-8-18-25(29(40)31(42)36-19-20-48(45,46)23-16-12-13-17-23)37-30(41)28-26-24(35(26,5)6)21-39(28)32(43)27(22-14-10-9-11-15-22)38-33(44)47-34(2,3)4/h7,22-28H,1,8-21H2,2-6H3,(H,36,42)(H,37,41)(H,38,44)/t24?,25?,26?,27-,28-/m0/s1
InChIKeyPPIQUHROBUHYJL-XDZYFCLLSA-N
XLogP3.44
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.92
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605674
ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate
CID 58705598
2-methylbutan-2-yl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58604870
tert-butyl N-[(1S)-2-[(1R,2S)-2-[[(3R)-1-[[3-(benzylamino)-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605254
3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1-(2-tert-butylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21016417
methyl 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxooct-7-enoate
CID 58908366
tert-butyl N-[1-cyclopentyl-2-[2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21017252
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58705570
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-6,6-dimethyl-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58605562
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705929
tert-butyl N-[2-[(2S)-2-[[(3S)-1-[[3-(tert-butylamino)-3-oxopropyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58705671
tert-butyl N-[(1S)-1-cyclohexyl-2-[2-[[1,1-difluoro-4,5-dioxo-5-(prop-2-enylamino)-1-sulfanylpentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 58705574) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is C=CCCC(NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(=O)(=O)C1CCCC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is PPIQUHROBUHYJL-XDZYFCLLSA-N. The full InChI is InChI=1S/C35H56N4O8S/c1-7-8-18-25(29(40)31(42)36-19-20-48(45,46)23-16-12-13-17-23)37-30(41)28-26-24(35(26,5)6)21-39(28)32(43)27(22-14-10-9-11-15-22)38-33(44)47-34(2,3)4/h7,22-28H,1,8-21H2,2-6H3,(H,36,42)(H,37,41)(H,38,44)/t24?,25?,26?,27-,28-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 692.92 g/mol, XLogP of 3.44, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-(2-cyclopentylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58705574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).