(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

C46H75N3O6 — CID 58509898

IUPAC(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
SMILESCCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCN(CC)C1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C46H75N3O6/c1-8-15-32(40(53)38(52)24-30-19-20-30)25-36(50)35-27-46(44(6,7)45(46)21-14-22-45)29-49(35)42(55)34(43(3,4)5)26-37(51)39(31-16-11-10-12-17-31)47-41(54)33-18-13-23-48(9-2)28-33/h30-35,39-40,53H,8-29H2,1-7H3,(H,47,54)/t32-,33-,34-,35+,39+,40?,46-/m1/s1
InChIKeyNNUWGIAFQKPVJI-BEJPUHEESA-N
MW766.12 g/mol
LogP7.31
Rot. Bonds17

About (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

(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 (PubChem CID 58509898) has the molecular formula C46H75N3O6 and a molecular weight of 766.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58509898
Molecular FormulaC46H75N3O6
Molecular Weight766.12 g/mol
Exact Mass765.57
IUPAC Name(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
SMILESCCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCN(CC)C1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C46H75N3O6/c1-8-15-32(40(53)38(52)24-30-19-20-30)25-36(50)35-27-46(44(6,7)45(46)21-14-22-45)29-49(35)42(55)34(43(3,4)5)26-37(51)39(31-16-11-10-12-17-31)47-41(54)33-18-13-23-48(9-2)28-33/h30-35,39-40,53H,8-29H2,1-7H3,(H,47,54)/t32-,33-,34-,35+,39+,40?,46-/m1/s1
InChIKeyNNUWGIAFQKPVJI-BEJPUHEESA-N
XLogP7.31
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.12
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCN(CC)C1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.
What is the InChIKey of (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?
The InChIKey is NNUWGIAFQKPVJI-BEJPUHEESA-N. The full InChI is InChI=1S/C46H75N3O6/c1-8-15-32(40(53)38(52)24-30-19-20-30)25-36(50)35-27-46(44(6,7)45(46)21-14-22-45)29-49(35)42(55)34(43(3,4)5)26-37(51)39(31-16-11-10-12-17-31)47-41(54)33-18-13-23-48(9-2)28-33/h30-35,39-40,53H,8-29H2,1-7H3,(H,47,54)/t32-,33-,34-,35+,39+,40?,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 766.12 g/mol, XLogP of 7.31, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58509898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).