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

C44H70N2O7 — CID 59630669

IUPAC(2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)C[C@H](C(=O)N1CCOCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C44H70N2O7/c1-7-12-31(38(50)37(49)23-29-15-16-29)24-36(48)35-27-44(42(5,6)43(44)17-11-18-43)28-46(35)40(52)34(41(2,3)4)26-32(47)25-33(30-13-9-8-10-14-30)39(51)45-19-21-53-22-20-45/h29-31,33-35,38,50H,7-28H2,1-6H3/t31?,33-,34+,35-,38?,44+/m0/s1
InChIKeyMOUDBGLENPSWOL-DRZLDXRNSA-N
MW739.05 g/mol
LogP6.96
Rot. Bonds16

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

(2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione (PubChem CID 59630669) has the molecular formula C44H70N2O7 and a molecular weight of 739.05 g/mol. Its IUPAC name is (2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione.

Molecular Properties

Compound Name(2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione
PubChem CID59630669
Molecular FormulaC44H70N2O7
Molecular Weight739.05 g/mol
Exact Mass738.52
IUPAC Name(2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)C[C@H](C(=O)N1CCOCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C44H70N2O7/c1-7-12-31(38(50)37(49)23-29-15-16-29)24-36(48)35-27-44(42(5,6)43(44)17-11-18-43)28-46(35)40(52)34(41(2,3)4)26-32(47)25-33(30-13-9-8-10-14-30)39(51)45-19-21-53-22-20-45/h29-31,33-35,38,50H,7-28H2,1-6H3/t31?,33-,34+,35-,38?,44+/m0/s1
InChIKeyMOUDBGLENPSWOL-DRZLDXRNSA-N
XLogP6.96
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.05
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
(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,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
(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
(3R)-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-ethylpiperidine-3-carboxamide
CID 58509898
(2S,5S)-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-dimethyl-5-(methylamino)heptane-1,4-dione
CID 58509909
(3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
CID 58509954
(3R)-1-[(5R,8S)-7-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(methylamino)-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
CID 58509992
5-[(2S,5S)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 59630675
1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
CID 59630711
5-[(6S)-5-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-2,2-dimethyl-5-azaspiro[2.4]heptan-6-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 59630765

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione?
The IUPAC name of (2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione (CID 59630669) is (2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione.
What is the SMILES notation for (2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione?
The canonical SMILES for (2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione is CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)C[C@H](C(=O)N1CCOCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.
What is the InChIKey of (2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione?
The InChIKey is MOUDBGLENPSWOL-DRZLDXRNSA-N. The full InChI is InChI=1S/C44H70N2O7/c1-7-12-31(38(50)37(49)23-29-15-16-29)24-36(48)35-27-44(42(5,6)43(44)17-11-18-43)28-46(35)40(52)34(41(2,3)4)26-32(47)25-33(30-13-9-8-10-14-30)39(51)45-19-21-53-22-20-45/h29-31,33-35,38,50H,7-28H2,1-6H3/t31?,33-,34+,35-,38?,44+/m0/s1.
What are the key properties of (2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione?
(2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione has a molecular weight of 739.05 g/mol, XLogP of 6.96, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-tert-butyl-6-cyclohexyl-1-[(5R,8S)-8-(6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-7-morpholin-4-ylheptane-1,4,7-trione is sourced from PubChem (CID 59630669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).