[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C32H45NO5 — CID 14652839

IUPAC[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](CNCc2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H45NO5/c1-5-32(3,4)31(36)38-28-16-23(20-33-19-22-9-7-6-8-10-22)15-24-12-11-21(2)27(30(24)28)14-13-26-17-25(34)18-29(35)37-26/h6-12,15,21,23,25-28,30,33-34H,5,13-14,16-20H2,1-4H3/t21-,23+,25+,26+,27-,28-,30-/m0/s1
InChIKeyARZVTXZLVBAUCA-WLMOSFQDSA-N
MW523.71 g/mol
LogP5.36
Rot. Bonds10

About [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 14652839) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID14652839
Molecular FormulaC32H45NO5
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Name[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](CNCc2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C32H45NO5/c1-5-32(3,4)31(36)38-28-16-23(20-33-19-22-9-7-6-8-10-22)15-24-12-11-21(2)27(30(24)28)14-13-26-17-25(34)18-29(35)37-26/h6-12,15,21,23,25-28,30,33-34H,5,13-14,16-20H2,1-4H3/t21-,23+,25+,26+,27-,28-,30-/m0/s1
InChIKeyARZVTXZLVBAUCA-WLMOSFQDSA-N
XLogP5.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate 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 [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 14652839) is [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@H](CNCc2ccccc2)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is ARZVTXZLVBAUCA-WLMOSFQDSA-N. The full InChI is InChI=1S/C32H45NO5/c1-5-32(3,4)31(36)38-28-16-23(20-33-19-22-9-7-6-8-10-22)15-24-12-11-21(2)27(30(24)28)14-13-26-17-25(34)18-29(35)37-26/h6-12,15,21,23,25-28,30,33-34H,5,13-14,16-20H2,1-4H3/t21-,23+,25+,26+,27-,28-,30-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 523.71 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-3-[(benzylamino)methyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 14652839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).