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

C31H50N4O6 — CID 58605562

IUPACtert-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
SMILESC=CCNC(=O)C(=O)C(CC(C)C)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C31H50N4O6/c1-9-15-32-27(38)25(36)21(16-18(2)3)33-26(37)24-22-20(31(22,7)8)17-35(24)28(39)23(19-13-11-10-12-14-19)34-29(40)41-30(4,5)6/h9,18-24H,1,10-17H2,2-8H3,(H,32,38)(H,33,37)(H,34,40)/t20?,21?,22-,23-,24-/m0/s1
InChIKeyYYAZOBOOTHZBHT-ISEXJNJKSA-N
MW574.76 g/mol
LogP3.35
Rot. Bonds11

About 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

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 (PubChem CID 58605562) has the molecular formula C31H50N4O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58605562
Molecular FormulaC31H50N4O6
Molecular Weight574.76 g/mol
Exact Mass574.37
IUPAC Nametert-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
SMILESC=CCNC(=O)C(=O)C(CC(C)C)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C31H50N4O6/c1-9-15-32-27(38)25(36)21(16-18(2)3)33-26(37)24-22-20(31(22,7)8)17-35(24)28(39)23(19-13-11-10-12-14-19)34-29(40)41-30(4,5)6/h9,18-24H,1,10-17H2,2-8H3,(H,32,38)(H,33,37)(H,34,40)/t20?,21?,22-,23-,24-/m0/s1
InChIKeyYYAZOBOOTHZBHT-ISEXJNJKSA-N
XLogP3.35
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.76
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(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 with MolForge

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Related Compounds

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)-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
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163767067
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enoxyamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58605957
tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoate
CID 58845914
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-[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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017327
tert-butyl N-[(2S)-1-[(1R,2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605631
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
cyclopropylmethyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21016676
tert-butyl (2S)-2-[[(1S)-1-cyclopentyl-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
CID 58846342
(1R,2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58605741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=O)C(=O)C(CC(C)C)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of 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?
The InChIKey is YYAZOBOOTHZBHT-ISEXJNJKSA-N. The full InChI is InChI=1S/C31H50N4O6/c1-9-15-32-27(38)25(36)21(16-18(2)3)33-26(37)24-22-20(31(22,7)8)17-35(24)28(39)23(19-13-11-10-12-14-19)34-29(40)41-30(4,5)6/h9,18-24H,1,10-17H2,2-8H3,(H,32,38)(H,33,37)(H,34,40)/t20?,21?,22-,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 574.76 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58605562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).