(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

C39H63NO7S — CID 58132632

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]-6-cyclopropyl-3-propylhexane-1,4,5-trione
SMILESCCC[C@H](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)C(=O)C(=O)CC1CC1
InChIInChI=1S/C39H63NO7S/c1-10-14-26(34(44)31(43)19-25-15-16-25)20-30(42)33-32-29(38(32,8)9)23-40(33)35(45)28(36(2,3)4)21-27(41)22-39(17-12-11-13-18-39)24-48(46,47)37(5,6)7/h25-26,28-29,32-33H,10-24H2,1-9H3/t26-,28-,29?,32+,33-/m1/s1
InChIKeyRNECFRYEZDOUCW-SATBOHSLSA-N
MW690.00 g/mol
LogP6.96
Rot. Bonds16

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]-6-cyclopropyl-3-propylhexane-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]-6-cyclopropyl-3-propylhexane-1,4,5-trione (PubChem CID 58132632) has the molecular formula C39H63NO7S and a molecular weight of 690.00 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]-6-cyclopropyl-3-propylhexane-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]-6-cyclopropyl-3-propylhexane-1,4,5-trione
PubChem CID58132632
Molecular FormulaC39H63NO7S
Molecular Weight690.00 g/mol
Exact Mass689.43
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]-6-cyclopropyl-3-propylhexane-1,4,5-trione
SMILESCCC[C@H](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)C(=O)C(=O)CC1CC1
InChIInChI=1S/C39H63NO7S/c1-10-14-26(34(44)31(43)19-25-15-16-25)20-30(42)33-32-29(38(32,8)9)23-40(33)35(45)28(36(2,3)4)21-27(41)22-39(17-12-11-13-18-39)24-48(46,47)37(5,6)7/h25-26,28-29,32-33H,10-24H2,1-9H3/t26-,28-,29?,32+,33-/m1/s1
InChIKeyRNECFRYEZDOUCW-SATBOHSLSA-N
XLogP6.96
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.00
LogP ≤ 56.96
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'}

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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]-6-cyclopropyl-3-propylhexane-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]-6-cyclopropyl-3-propylhexane-1,4,5-trione (CID 58132632) 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]-6-cyclopropyl-3-propylhexane-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]-6-cyclopropyl-3-propylhexane-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]-6-cyclopropyl-3-propylhexane-1,4,5-trione is CCC[C@H](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)C(=O)C(=O)CC1CC1.
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]-6-cyclopropyl-3-propylhexane-1,4,5-trione?
The InChIKey is RNECFRYEZDOUCW-SATBOHSLSA-N. The full InChI is InChI=1S/C39H63NO7S/c1-10-14-26(34(44)31(43)19-25-15-16-25)20-30(42)33-32-29(38(32,8)9)23-40(33)35(45)28(36(2,3)4)21-27(41)22-39(17-12-11-13-18-39)24-48(46,47)37(5,6)7/h25-26,28-29,32-33H,10-24H2,1-9H3/t26-,28-,29?,32+,33-/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]-6-cyclopropyl-3-propylhexane-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]-6-cyclopropyl-3-propylhexane-1,4,5-trione has a molecular weight of 690.00 g/mol, XLogP of 6.96, 16 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]-6-cyclopropyl-3-propylhexane-1,4,5-trione is sourced from PubChem (CID 58132632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).