(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione

C39H61NO7S — CID 58132320

IUPAC(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
SMILESC=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1([C@@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C39H61NO7S/c1-8-10-16-26(35(44)30(42)17-11-9-2)22-31(43)34-33-29(38(33,6)7)25-40(34)36(45)28(37(3,4)5)23-27(41)24-39(19-13-12-14-20-39)32-18-15-21-48(32,46)47/h9,26,28-29,32-34H,2,8,10-25H2,1,3-7H3/t26-,28-,29?,32+,33+,34-/m1/s1
InChIKeyNKXCXFXVSUESPT-QVULXDFESA-N
MW687.98 g/mol
LogP6.88
Rot. Bonds17

About (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-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-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione (PubChem CID 58132320) has the molecular formula C39H61NO7S and a molecular weight of 687.98 g/mol. Its IUPAC name is (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione.

Molecular Properties

Compound Name(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
PubChem CID58132320
Molecular FormulaC39H61NO7S
Molecular Weight687.98 g/mol
Exact Mass687.42
IUPAC Name(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
SMILESC=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1([C@@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C39H61NO7S/c1-8-10-16-26(35(44)30(42)17-11-9-2)22-31(43)34-33-29(38(33,6)7)25-40(34)36(45)28(37(3,4)5)23-27(41)24-39(19-13-12-14-20-39)32-18-15-21-48(32,46)47/h9,26,28-29,32-34H,2,8,10-25H2,1,3-7H3/t26-,28-,29?,32+,33+,34-/m1/s1
InChIKeyNKXCXFXVSUESPT-QVULXDFESA-N
XLogP6.88
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.98
LogP ≤ 56.88
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-2-oxopropyl]-8,8-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311062
(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-6,6-difluoro-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311187
(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(4-fluorobutyl)non-8-ene-1,4,5-trione
CID 160381945
3-[2-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(1,1-dioxothiolan-2-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-6,6,6-trifluoro-2-oxohexanamide
CID 161660917
(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(4,4-difluorobutyl)non-8-ene-1,4,5-trione
CID 161821031
(3R)-3-butyl-1-[(1R,2S)-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
CID 58132351
(3R)-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-(2-cyclopropylethyl)non-8-ene-1,4,5-trione
CID 58132503
(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
CID 58132510
(3R)-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-(cyclopropylmethyl)non-8-ene-1,4,5-trione
CID 58132559
(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
CID 58132606
(3R)-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]-6-cyclopropyl-3-propylhexane-1,4,5-trione
CID 58132632
(3R)-1-[(1R,2S)-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 58132810

Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione?
The IUPAC name of (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione (CID 58132320) is (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione.
What is the SMILES notation for (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione?
The canonical SMILES for (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione is C=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1([C@@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione?
The InChIKey is NKXCXFXVSUESPT-QVULXDFESA-N. The full InChI is InChI=1S/C39H61NO7S/c1-8-10-16-26(35(44)30(42)17-11-9-2)22-31(43)34-33-29(38(33,6)7)25-40(34)36(45)28(37(3,4)5)23-27(41)24-39(19-13-12-14-20-39)32-18-15-21-48(32,46)47/h9,26,28-29,32-34H,2,8,10-25H2,1,3-7H3/t26-,28-,29?,32+,33+,34-/m1/s1.
What are the key properties of (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-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-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione has a molecular weight of 687.98 g/mol, XLogP of 6.88, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione is sourced from PubChem (CID 58132320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).