N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C24H33N3O3S — CID 58805259

IUPACN-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2CC[C@@H]3CCCC[C@@H]3C2)no1
InChIInChI=1S/C24H33N3O3S/c1-17-13-21(26-30-17)24(29)25-22(16-31-20-9-3-2-4-10-20)23(28)15-27-12-11-18-7-5-6-8-19(18)14-27/h2-4,9-10,13,18-19,22-23,28H,5-8,11-12,14-16H2,1H3,(H,25,29)/t18-,19+,22-,23+/m0/s1
InChIKeyMSTNRJVZIZXQGD-JFSTXAPLSA-N
MW443.61 g/mol
LogP3.75
Rot. Bonds8

About N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 58805259) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID58805259
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC NameN-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2CC[C@@H]3CCCC[C@@H]3C2)no1
InChIInChI=1S/C24H33N3O3S/c1-17-13-21(26-30-17)24(29)25-22(16-31-20-9-3-2-4-10-20)23(28)15-27-12-11-18-7-5-6-8-19(18)14-27/h2-4,9-10,13,18-19,22-23,28H,5-8,11-12,14-16H2,1H3,(H,25,29)/t18-,19+,22-,23+/m0/s1
InChIKeyMSTNRJVZIZXQGD-JFSTXAPLSA-N
XLogP3.75
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 58805259) is N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2CC[C@@H]3CCCC[C@@H]3C2)no1.
What is the InChIKey of N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is MSTNRJVZIZXQGD-JFSTXAPLSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-17-13-21(26-30-17)24(29)25-22(16-31-20-9-3-2-4-10-20)23(28)15-27-12-11-18-7-5-6-8-19(18)14-27/h2-4,9-10,13,18-19,22-23,28H,5-8,11-12,14-16H2,1H3,(H,25,29)/t18-,19+,22-,23+/m0/s1.
What are the key properties of N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 443.61 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 58805259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).