(2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione

C39H63NO5 — CID 58509889

IUPAC(2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C39H63NO5/c1-8-13-28(34(44)33(43)20-26-16-17-26)21-32(42)30-23-39(37(6,7)38(39)18-12-19-38)24-40(30)35(45)29(36(3,4)5)22-31(41)25(2)27-14-10-9-11-15-27/h25-30,34,44H,8-24H2,1-7H3/t25-,28?,29+,30-,34?,39+/m0/s1
InChIKeyPUNKZKZTEHJMKX-JDIBFVLXSA-N
MW625.93 g/mol
LogP7.73
Rot. Bonds14

About (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione

(2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione (PubChem CID 58509889) has the molecular formula C39H63NO5 and a molecular weight of 625.93 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione
PubChem CID58509889
Molecular FormulaC39H63NO5
Molecular Weight625.93 g/mol
Exact Mass625.47
IUPAC Name(2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C39H63NO5/c1-8-13-28(34(44)33(43)20-26-16-17-26)21-32(42)30-23-39(37(6,7)38(39)18-12-19-38)24-40(30)35(45)29(36(3,4)5)22-31(41)25(2)27-14-10-9-11-15-27/h25-30,34,44H,8-24H2,1-7H3/t25-,28?,29+,30-,34?,39+/m0/s1
InChIKeyPUNKZKZTEHJMKX-JDIBFVLXSA-N
XLogP7.73
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.93
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

methyl 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-hydroxy-5-oxopentanoate
CID 58262681
methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate
CID 58262897
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-hydroxy-5-oxopentanamide
CID 58262967
3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 58263008
tert-butyl (3S,4S)-3-[(1R,2S,5S)-2-[(3R)-6-cyclopropyl-4-hydroxy-3-methyl-5-oxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-heptoxypentanoate
CID 58311110
2-hydroxy-2-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetamide
CID 58311249
2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311263
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311357
2-hydroxy-2-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311438
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-13-(3-cyclopropyl-1-hydroxy-2-oxopropyl)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311471
(2S,5S)-5-amino-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethylheptane-1,4-dione
CID 58509884
(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58509892

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione?
The IUPAC name of (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione (CID 58509889) is (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione is CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione?
The InChIKey is PUNKZKZTEHJMKX-JDIBFVLXSA-N. The full InChI is InChI=1S/C39H63NO5/c1-8-13-28(34(44)33(43)20-26-16-17-26)21-32(42)30-23-39(37(6,7)38(39)18-12-19-38)24-40(30)35(45)29(36(3,4)5)22-31(41)25(2)27-14-10-9-11-15-27/h25-30,34,44H,8-24H2,1-7H3/t25-,28?,29+,30-,34?,39+/m0/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione?
(2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione has a molecular weight of 625.93 g/mol, XLogP of 7.73, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-cyclohexyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]hexane-1,4-dione is sourced from PubChem (CID 58509889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).