6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione

C44H69NO7S — CID 159076091

IUPAC6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione
SMILESCCC(C)(C)S(=O)(=O)CC1(CC(=O)C[C@H](C(=O)N2CC3[C@@H]([C@H]2C(=O)CC(CC2CC2)C(=O)C(=O)CC2CC2)C3(C)C)C2(C)CCCCC2)CCCCC1
InChIInChI=1S/C44H69NO7S/c1-7-41(2,3)53(51,52)28-44(20-12-9-13-21-44)26-32(46)25-33(43(6)18-10-8-11-19-43)40(50)45-27-34-37(42(34,4)5)38(45)35(47)24-31(22-29-14-15-29)39(49)36(48)23-30-16-17-30/h29-31,33-34,37-38H,7-28H2,1-6H3/t31?,33-,34?,37+,38-/m1/s1
InChIKeyKIYSGYJGZDSCJQ-JHXLNBDISA-N
MW756.10 g/mol
LogP8.27
Rot. Bonds19

About 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione

6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione (PubChem CID 159076091) has the molecular formula C44H69NO7S and a molecular weight of 756.10 g/mol. Its IUPAC name is 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione.

Molecular Properties

Compound Name6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione
PubChem CID159076091
Molecular FormulaC44H69NO7S
Molecular Weight756.10 g/mol
Exact Mass755.48
IUPAC Name6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione
SMILESCCC(C)(C)S(=O)(=O)CC1(CC(=O)C[C@H](C(=O)N2CC3[C@@H]([C@H]2C(=O)CC(CC2CC2)C(=O)C(=O)CC2CC2)C3(C)C)C2(C)CCCCC2)CCCCC1
InChIInChI=1S/C44H69NO7S/c1-7-41(2,3)53(51,52)28-44(20-12-9-13-21-44)26-32(46)25-33(43(6)18-10-8-11-19-43)40(50)45-27-34-37(42(34,4)5)38(45)35(47)24-31(22-29-14-15-29)39(49)36(48)23-30-16-17-30/h29-31,33-34,37-38H,7-28H2,1-6H3/t31?,33-,34?,37+,38-/m1/s1
InChIKeyKIYSGYJGZDSCJQ-JHXLNBDISA-N
XLogP8.27
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.10
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione with MolForge

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Related Compounds

(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione
CID 58519791
5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclohexyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 158439170
1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione
CID 158718244
5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 157190598
5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 158718242
5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(methylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 160710876
5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 158376744
1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea
CID 159431899
5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 160569379
(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-3-butyl-1-[(1S,2S,5R)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-1,1-dioxothian-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
CID 161470729
5-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 58262650
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 158756365

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione?
The IUPAC name of 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione (CID 159076091) is 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione.
What is the SMILES notation for 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione?
The canonical SMILES for 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione is CCC(C)(C)S(=O)(=O)CC1(CC(=O)C[C@H](C(=O)N2CC3[C@@H]([C@H]2C(=O)CC(CC2CC2)C(=O)C(=O)CC2CC2)C3(C)C)C2(C)CCCCC2)CCCCC1.
What is the InChIKey of 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione?
The InChIKey is KIYSGYJGZDSCJQ-JHXLNBDISA-N. The full InChI is InChI=1S/C44H69NO7S/c1-7-41(2,3)53(51,52)28-44(20-12-9-13-21-44)26-32(46)25-33(43(6)18-10-8-11-19-43)40(50)45-27-34-37(42(34,4)5)38(45)35(47)24-31(22-29-14-15-29)39(49)36(48)23-30-16-17-30/h29-31,33-34,37-38H,7-28H2,1-6H3/t31?,33-,34?,37+,38-/m1/s1.
What are the key properties of 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione?
6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione has a molecular weight of 756.10 g/mol, XLogP of 8.27, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-(cyclopropylmethyl)-1-[(1R,2S)-6,6-dimethyl-3-[(2S)-5-[1-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]hexane-1,4,5-trione is sourced from PubChem (CID 159076091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).