(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

C41H65NO7S — CID 58132503

IUPAC(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
SMILESC=CCCC(=O)C(=O)[C@H](CCC1CC1)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C41H65NO7S/c1-10-11-15-32(44)36(46)28(19-18-27-16-17-27)22-33(45)35-34-31(40(34,8)9)25-42(35)37(47)30(38(2,3)4)23-29(43)24-41(20-13-12-14-21-41)26-50(48,49)39(5,6)7/h10,27-28,30-31,34-35H,1,11-26H2,2-9H3/t28-,30-,31?,34+,35-/m1/s1
InChIKeyPCIQZZVXTNHUIB-SYMYQFNZSA-N
MW716.04 g/mol
LogP7.51
Rot. Bonds18

About (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

(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 (PubChem CID 58132503) has the molecular formula C41H65NO7S and a molecular weight of 716.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58132503
Molecular FormulaC41H65NO7S
Molecular Weight716.04 g/mol
Exact Mass715.45
IUPAC Name(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
SMILESC=CCCC(=O)C(=O)[C@H](CCC1CC1)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C41H65NO7S/c1-10-11-15-32(44)36(46)28(19-18-27-16-17-27)22-33(45)35-34-31(40(34,8)9)25-42(35)37(47)30(38(2,3)4)23-29(43)24-41(20-13-12-14-21-41)26-50(48,49)39(5,6)7/h10,27-28,30-31,34-35H,1,11-26H2,2-9H3/t28-,30-,31?,34+,35-/m1/s1
InChIKeyPCIQZZVXTNHUIB-SYMYQFNZSA-N
XLogP7.51
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.04
LogP ≤ 57.51
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCCC(=O)C(=O)[C@H](CCC1CC1)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (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?
The InChIKey is PCIQZZVXTNHUIB-SYMYQFNZSA-N. The full InChI is InChI=1S/C41H65NO7S/c1-10-11-15-32(44)36(46)28(19-18-27-16-17-27)22-33(45)35-34-31(40(34,8)9)25-42(35)37(47)30(38(2,3)4)23-29(43)24-41(20-13-12-14-21-41)26-50(48,49)39(5,6)7/h10,27-28,30-31,34-35H,1,11-26H2,2-9H3/t28-,30-,31?,34+,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 716.04 g/mol, XLogP of 7.51, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58132503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).