(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

C39H64N2O5 — CID 58509992

IUPAC(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
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C39H64N2O5/c1-8-13-27(34(45)32(44)20-25-16-17-25)21-30(42)29-23-39(37(5,6)38(39)18-12-19-38)24-41(29)35(46)28(36(2,3)4)22-31(43)33(40-7)26-14-10-9-11-15-26/h25-29,33-34,40,45H,8-24H2,1-7H3/t27?,28-,29+,33+,34?,39-/m1/s1
InChIKeyQRUUGLQBZKSLSN-AUPWNJFMSA-N
MW640.95 g/mol
LogP6.68
Rot. Bonds15

About (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

(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 (PubChem CID 58509992) has the molecular formula C39H64N2O5 and a molecular weight of 640.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58509992
Molecular FormulaC39H64N2O5
Molecular Weight640.95 g/mol
Exact Mass640.48
IUPAC Name(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
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C39H64N2O5/c1-8-13-27(34(45)32(44)20-25-16-17-25)21-30(42)29-23-39(37(5,6)38(39)18-12-19-38)24-41(29)35(46)28(36(2,3)4)22-31(43)33(40-7)26-14-10-9-11-15-26/h25-29,33-34,40,45H,8-24H2,1-7H3/t27?,28-,29+,33+,34?,39-/m1/s1
InChIKeyQRUUGLQBZKSLSN-AUPWNJFMSA-N
XLogP6.68
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
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
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
(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)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
CID 58509926
3-(cyclobutylmethyl)-5-[(5R,8S)-7-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-2-hydroxy-5-oxopentanamide
CID 58509930

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.
What is the InChIKey of (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?
The InChIKey is QRUUGLQBZKSLSN-AUPWNJFMSA-N. The full InChI is InChI=1S/C39H64N2O5/c1-8-13-27(34(45)32(44)20-25-16-17-25)21-30(42)29-23-39(37(5,6)38(39)18-12-19-38)24-41(29)35(46)28(36(2,3)4)22-31(43)33(40-7)26-14-10-9-11-15-26/h25-29,33-34,40,45H,8-24H2,1-7H3/t27?,28-,29+,33+,34?,39-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 640.95 g/mol, XLogP of 6.68, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58509992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).