(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

C39H61NO8S — CID 58132351

IUPAC(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
SMILESC=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(C3COCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C39H61NO8S/c1-8-10-15-26(35(44)30(42)16-11-9-2)21-31(43)34-33-29(38(33,6)7)24-40(34)36(45)28(37(3,4)5)22-27(41)23-39(17-13-12-14-18-39)32-25-48-19-20-49(32,46)47/h9,26,28-29,32-34H,2,8,10-25H2,1,3-7H3/t26-,28-,29?,32?,33+,34-/m1/s1
InChIKeyATIFCUBUILYIEM-IDWLXSQESA-N
MW703.98 g/mol
LogP6.12
Rot. Bonds17

About (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

(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 (PubChem CID 58132351) has the molecular formula C39H61NO8S and a molecular weight of 703.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58132351
Molecular FormulaC39H61NO8S
Molecular Weight703.98 g/mol
Exact Mass703.41
IUPAC Name(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
SMILESC=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(C3COCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C39H61NO8S/c1-8-10-15-26(35(44)30(42)16-11-9-2)21-31(43)34-33-29(38(33,6)7)24-40(34)36(45)28(37(3,4)5)22-27(41)23-39(17-13-12-14-18-39)32-25-48-19-20-49(32,46)47/h9,26,28-29,32-34H,2,8,10-25H2,1,3-7H3/t26-,28-,29?,32?,33+,34-/m1/s1
InChIKeyATIFCUBUILYIEM-IDWLXSQESA-N
XLogP6.12
TPSA131.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.98
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-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
(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-[(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
(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)-3-butyl-1-[(1R,2S)-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
CID 58132729
(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
(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311057
(3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311106
N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
CID 58311143

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(C3COCCS3(=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-(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?
The InChIKey is ATIFCUBUILYIEM-IDWLXSQESA-N. The full InChI is InChI=1S/C39H61NO8S/c1-8-10-15-26(35(44)30(42)16-11-9-2)21-31(43)34-33-29(38(33,6)7)24-40(34)36(45)28(37(3,4)5)22-27(41)23-39(17-13-12-14-18-39)32-25-48-19-20-49(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-(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-[(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 has a molecular weight of 703.98 g/mol, XLogP of 6.12, 17 rotatable bonds, 0 hydrogen bond donors, and 8 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-(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 is sourced from PubChem (CID 58132351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).