(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

C47H77N3O6 — CID 58509892

IUPAC(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
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C47H77N3O6/c1-9-16-33(41(54)39(53)25-31-20-21-31)26-37(51)36-28-47(45(7,8)46(47)22-15-23-46)29-50(36)43(56)34(44(4,5)6)27-38(52)40(32-17-11-10-12-18-32)48-42(55)35-19-13-14-24-49(35)30(2)3/h30-36,40-41,54H,9-29H2,1-8H3,(H,48,55)/t33?,34-,35+,36+,40+,41?,47-/m1/s1
InChIKeyVVROZTFEFCGIAC-NGJCMFROSA-N
MW780.15 g/mol
LogP7.84
Rot. Bonds17

About (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

(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 (PubChem CID 58509892) has the molecular formula C47H77N3O6 and a molecular weight of 780.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58509892
Molecular FormulaC47H77N3O6
Molecular Weight780.15 g/mol
Exact Mass779.58
IUPAC Name(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
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C47H77N3O6/c1-9-16-33(41(54)39(53)25-31-20-21-31)26-37(51)36-28-47(45(7,8)46(47)22-15-23-46)29-50(36)43(56)34(44(4,5)6)27-38(52)40(32-17-11-10-12-18-32)48-42(55)35-19-13-14-24-49(35)30(2)3/h30-36,40-41,54H,9-29H2,1-8H3,(H,48,55)/t33?,34-,35+,36+,40+,41?,47-/m1/s1
InChIKeyVVROZTFEFCGIAC-NGJCMFROSA-N
XLogP7.84
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.15
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.
What is the InChIKey of (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?
The InChIKey is VVROZTFEFCGIAC-NGJCMFROSA-N. The full InChI is InChI=1S/C47H77N3O6/c1-9-16-33(41(54)39(53)25-31-20-21-31)26-37(51)36-28-47(45(7,8)46(47)22-15-23-46)29-50(36)43(56)34(44(4,5)6)27-38(52)40(32-17-11-10-12-18-32)48-42(55)35-19-13-14-24-49(35)30(2)3/h30-36,40-41,54H,9-29H2,1-8H3,(H,48,55)/t33?,34-,35+,36+,40+,41?,47-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 780.15 g/mol, XLogP of 7.84, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58509892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).