(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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide

C41H71ClIN3O5 — CID 158428789

About (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide

(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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide (PubChem CID 158428789) has the molecular formula C41H71ClIN3O5 and a molecular weight of 848.39 g/mol. Its IUPAC name is (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide.

Molecular Properties

• Compound Name: (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide
• PubChem CID: 158428789
• Molecular Formula: C41H71ClIN3O5
• Molecular Weight: 848.39 g/mol
• Exact Mass: 847.41
• IUPAC Name: (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide
• SMILES: CC1(C)C2(CCC2)[C@]12CN[C@H](CO)C2.CCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.Cl.I
• InChI: InChI=1S/C29H48N2O4.C12H21NO.ClH.HI/c1-7-9-19(23(34)22(33)14-18-10-11-18)15-21(32)20-16-29(27(5,6)28(29)12-8-13-28)17-31(20)25(35)24(30)26(2,3)4;1-10(2)11(4-3-5-11)12(10)6-9(7-14)13-8-12;;/h18-20,23-24,34H,7-17,30H2,1-6H3;9,13-14H,3-8H2,1-2H3;2*1H/t19-,20+,23?,24-,29-;9-,12+;;/m10../s1
• InChIKey: ONSMCZICWVUQPA-JFCHDSHNSA-N
• XLogP: 6.84
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.39
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide?

The IUPAC name of (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide (CID 158428789) is (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide.

What is the SMILES notation for (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide?

The canonical SMILES for (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide is CC1(C)C2(CCC2)[C@]12CN[C@H](CO)C2.CCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.Cl.I.

What is the InChIKey of (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide?

The InChIKey is ONSMCZICWVUQPA-JFCHDSHNSA-N. The full InChI is InChI=1S/C29H48N2O4.C12H21NO.ClH.HI/c1-7-9-19(23(34)22(33)14-18-10-11-18)15-21(32)20-16-29(27(5,6)28(29)12-8-13-28)17-31(20)25(35)24(30)26(2,3)4;1-10(2)11(4-3-5-11)12(10)6-9(7-14)13-8-12;;/h18-20,23-24,34H,7-17,30H2,1-6H3;9,13-14H,3-8H2,1-2H3;2*1H/t19-,20+,23?,24-,29-;9-,12+;;/m10../s1.

What are the key properties of (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide?

(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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide has a molecular weight of 848.39 g/mol, XLogP of 6.84, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;hydrochloride;hydroiodide is sourced from PubChem (CID 158428789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).