2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate

C50H72N2O8S2 — CID 159007093

IUPAC2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
SMILESCC1(C)[C@H]2C[C@H](CCO)[C@@H](N)[C@@H]1C2.COC.COC.COC(=O)CCC/C=C\C[C@H]1C[C@H]2C[C@@H]([C@@H]1NC(=O)c1csc3ccccc13)C2(C)C.O=C(O)c1csc2ccccc12
InChIInChI=1S/C26H33NO3S.C11H21NO.C9H6O2S.2C2H6O/c1-26(2)18-14-17(10-6-4-5-7-13-23(28)30-3)24(21(26)15-18)27-25(29)20-16-31-22-12-9-8-11-19(20)22;1-11(2)8-5-7(3-4-13)10(12)9(11)6-8;10-9(11)7-5-12-8-4-2-1-3-6(7)8;2*1-3-2/h4,6,8-9,11-12,16-18,21,24H,5,7,10,13-15H2,1-3H3,(H,27,29);7-10,13H,3-6,12H2,1-2H3;1-5H,(H,10,11);2*1-2H3/b6-4-;;;;/t17-,18-,21-,24+;7-,8-,9-,10+;;;/m00.../s1
InChIKeyJSBBYOCVSBSXIV-NPBFEKRUSA-N
MW893.27 g/mol
LogP10.47
Rot. Bonds11

About 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate

2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate (PubChem CID 159007093) has the molecular formula C50H72N2O8S2 and a molecular weight of 893.27 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
PubChem CID159007093
Molecular FormulaC50H72N2O8S2
Molecular Weight893.27 g/mol
Exact Mass892.47
IUPAC Name2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
SMILESCC1(C)[C@H]2C[C@H](CCO)[C@@H](N)[C@@H]1C2.COC.COC.COC(=O)CCC/C=C\C[C@H]1C[C@H]2C[C@@H]([C@@H]1NC(=O)c1csc3ccccc13)C2(C)C.O=C(O)c1csc2ccccc12
InChIInChI=1S/C26H33NO3S.C11H21NO.C9H6O2S.2C2H6O/c1-26(2)18-14-17(10-6-4-5-7-13-23(28)30-3)24(21(26)15-18)27-25(29)20-16-31-22-12-9-8-11-19(20)22;1-11(2)8-5-7(3-4-13)10(12)9(11)6-8;10-9(11)7-5-12-8-4-2-1-3-6(7)8;2*1-3-2/h4,6,8-9,11-12,16-18,21,24H,5,7,10,13-15H2,1-3H3,(H,27,29);7-10,13H,3-6,12H2,1-2H3;1-5H,(H,10,11);2*1-2H3/b6-4-;;;;/t17-,18-,21-,24+;7-,8-,9-,10+;;;/m00.../s1
InChIKeyJSBBYOCVSBSXIV-NPBFEKRUSA-N
XLogP10.47
TPSA157.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.27
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032840
7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91010112
7-[(1S,2R,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91431782
7-[(1R,3R,5S)-2-[(3-methoxy-1-benzothiophene-7-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 54168155
N-[(1R,2R,3S,5S)-3-[(Z)-7-amino-7-oxohept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]thiophene-3-carboxamide
CID 11728477
(Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032819
(Z)-7-[(1R,2S,3R,5S)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 59032823
N-[(1S,3S,5R)-3-[(Z)-7-hydroxyhept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]butanamide
CID 59889995
sodium (Z)-7-[2-(benzenesulfonamido)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate
CID 67871779
(Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 139882895
2-[(1S,2S,3S,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 15450538
sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate;(Z)-7-[(1R,2R,3S,5S)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 23686965

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate?
The IUPAC name of 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate (CID 159007093) is 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate?
The canonical SMILES for 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate is CC1(C)[C@H]2C[C@H](CCO)[C@@H](N)[C@@H]1C2.COC.COC.COC(=O)CCC/C=C\C[C@H]1C[C@H]2C[C@@H]([C@@H]1NC(=O)c1csc3ccccc13)C2(C)C.O=C(O)c1csc2ccccc12.
What is the InChIKey of 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate?
The InChIKey is JSBBYOCVSBSXIV-NPBFEKRUSA-N. The full InChI is InChI=1S/C26H33NO3S.C11H21NO.C9H6O2S.2C2H6O/c1-26(2)18-14-17(10-6-4-5-7-13-23(28)30-3)24(21(26)15-18)27-25(29)20-16-31-22-12-9-8-11-19(20)22;1-11(2)8-5-7(3-4-13)10(12)9(11)6-8;10-9(11)7-5-12-8-4-2-1-3-6(7)8;2*1-3-2/h4,6,8-9,11-12,16-18,21,24H,5,7,10,13-15H2,1-3H3,(H,27,29);7-10,13H,3-6,12H2,1-2H3;1-5H,(H,10,11);2*1-2H3/b6-4-;;;;/t17-,18-,21-,24+;7-,8-,9-,10+;;;/m00.../s1.
What are the key properties of 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate?
2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate has a molecular weight of 893.27 g/mol, XLogP of 10.47, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol;1-benzothiophene-3-carboxylic acid;methoxymethane;methyl (Z)-7-[(1R,2R,3S,5S)-2-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoate is sourced from PubChem (CID 159007093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).