tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide

C69H121IN6O14 — CID 158299821

IUPACtert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)O)C(C)(C)C21CCC1)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1CO)C(C)(C)C21CCC1)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.CC1(C)C2(CCC2)[C@]12CN[C@H](CO)C2.I
InChIInChI=1S/C23H38N2O5.C23H40N2O4.C12H21NO.C11H21NO4.HI/c1-19(2,3)15(24-18(29)30-20(4,5)6)16(26)25-13-23(12-14(25)17(27)28)21(7,8)22(23)10-9-11-22;1-19(2,3)16(24-18(28)29-20(4,5)6)17(27)25-14-23(12-15(25)13-26)21(7,8)22(23)10-9-11-22;1-10(2)11(4-3-5-11)12(10)6-9(7-14)13-8-12;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;/h14-15H,9-13H2,1-8H3,(H,24,29)(H,27,28);15-16,26H,9-14H2,1-8H3,(H,24,28);9,13-14H,3-8H2,1-2H3;7H,1-6H3,(H,12,15)(H,13,14);1H/t14-,15+,23+;15-,16+,23+;9-,12+;7-;/m0001./s1
InChIKeyHHVMMZLPTYMJOL-PCUCCVFESA-N
MW1385.66 g/mol
LogP11.69
Rot. Bonds9

About tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide

tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide (PubChem CID 158299821) has the molecular formula C69H121IN6O14 and a molecular weight of 1385.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide
PubChem CID158299821
Molecular FormulaC69H121IN6O14
Molecular Weight1385.66 g/mol
Exact Mass1384.80
IUPAC Nametert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)O)C(C)(C)C21CCC1)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1CO)C(C)(C)C21CCC1)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.CC1(C)C2(CCC2)[C@]12CN[C@H](CO)C2.I
InChIInChI=1S/C23H38N2O5.C23H40N2O4.C12H21NO.C11H21NO4.HI/c1-19(2,3)15(24-18(29)30-20(4,5)6)16(26)25-13-23(12-14(25)17(27)28)21(7,8)22(23)10-9-11-22;1-19(2,3)16(24-18(28)29-20(4,5)6)17(27)25-14-23(12-15(25)13-26)21(7,8)22(23)10-9-11-22;1-10(2)11(4-3-5-11)12(10)6-9(7-14)13-8-12;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;/h14-15H,9-13H2,1-8H3,(H,24,29)(H,27,28);15-16,26H,9-14H2,1-8H3,(H,24,28);9,13-14H,3-8H2,1-2H3;7H,1-6H3,(H,12,15)(H,13,14);1H/t14-,15+,23+;15-,16+,23+;9-,12+;7-;/m0001./s1
InChIKeyHHVMMZLPTYMJOL-PCUCCVFESA-N
XLogP11.69
TPSA282.70 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.66
LogP ≤ 511.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide?
The IUPAC name of tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide (CID 158299821) is tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide?
The canonical SMILES for tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)O)C(C)(C)C21CCC1)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@]2(C[C@H]1CO)C(C)(C)C21CCC1)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.CC1(C)C2(CCC2)[C@]12CN[C@H](CO)C2.I.
What is the InChIKey of tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide?
The InChIKey is HHVMMZLPTYMJOL-PCUCCVFESA-N. The full InChI is InChI=1S/C23H38N2O5.C23H40N2O4.C12H21NO.C11H21NO4.HI/c1-19(2,3)15(24-18(29)30-20(4,5)6)16(26)25-13-23(12-14(25)17(27)28)21(7,8)22(23)10-9-11-22;1-19(2,3)16(24-18(28)29-20(4,5)6)17(27)25-14-23(12-15(25)13-26)21(7,8)22(23)10-9-11-22;1-10(2)11(4-3-5-11)12(10)6-9(7-14)13-8-12;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;/h14-15H,9-13H2,1-8H3,(H,24,29)(H,27,28);15-16,26H,9-14H2,1-8H3,(H,24,28);9,13-14H,3-8H2,1-2H3;7H,1-6H3,(H,12,15)(H,13,14);1H/t14-,15+,23+;15-,16+,23+;9-,12+;7-;/m0001./s1.
What are the key properties of tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide?
tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide has a molecular weight of 1385.66 g/mol, XLogP of 11.69, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(5R,8S)-8-(hydroxymethyl)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;[(5R,8S)-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]methanol;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(5R,8S)-7-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxylic acid;hydroiodide is sourced from PubChem (CID 158299821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).