[3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

C36H49N3O6S — CID 10604298

IUPAC[3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@@H](CSc2ccccc2)OC(C)=O)c1C
InChIInChI=1S/C36H49N3O6S/c1-23-29(17-12-18-32(23)44-24(2)40)34(42)37-30(33(45-25(3)41)22-46-28-15-8-7-9-16-28)21-39-20-27-14-11-10-13-26(27)19-31(39)35(43)38-36(4,5)6/h7-9,12,15-18,26-27,30-31,33H,10-11,13-14,19-22H2,1-6H3,(H,37,42)(H,38,43)/t26-,27+,30-,31-,33+/m0/s1
InChIKeyVPGJGOWCKAOUIM-QZLYUDJUSA-N
MW651.87 g/mol
LogP5.54
Rot. Bonds11

About [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

[3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 10604298) has the molecular formula C36H49N3O6S and a molecular weight of 651.87 g/mol. Its IUPAC name is [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
PubChem CID10604298
Molecular FormulaC36H49N3O6S
Molecular Weight651.87 g/mol
Exact Mass651.33
IUPAC Name[3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@@H](CSc2ccccc2)OC(C)=O)c1C
InChIInChI=1S/C36H49N3O6S/c1-23-29(17-12-18-32(23)44-24(2)40)34(42)37-30(33(45-25(3)41)22-46-28-15-8-7-9-16-28)21-39-20-27-14-11-10-13-26(27)19-31(39)35(43)38-36(4,5)6/h7-9,12,15-18,26-27,30-31,33H,10-11,13-14,19-22H2,1-6H3,(H,37,42)(H,38,43)/t26-,27+,30-,31-,33+/m0/s1
InChIKeyVPGJGOWCKAOUIM-QZLYUDJUSA-N
XLogP5.54
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
The IUPAC name of [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (CID 10604298) is [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.
What is the SMILES notation for [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
The canonical SMILES for [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)N[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)[C@@H](CSc2ccccc2)OC(C)=O)c1C.
What is the InChIKey of [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
The InChIKey is VPGJGOWCKAOUIM-QZLYUDJUSA-N. The full InChI is InChI=1S/C36H49N3O6S/c1-23-29(17-12-18-32(23)44-24(2)40)34(42)37-30(33(45-25(3)41)22-46-28-15-8-7-9-16-28)21-39-20-27-14-11-10-13-26(27)19-31(39)35(43)38-36(4,5)6/h7-9,12,15-18,26-27,30-31,33H,10-11,13-14,19-22H2,1-6H3,(H,37,42)(H,38,43)/t26-,27+,30-,31-,33+/m0/s1.
What are the key properties of [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
[3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 651.87 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-acetyloxy-4-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 10604298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).