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

C34H47N3O6S — CID 46779924

IUPAC[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)CO)c1C
InChIInChI=1S/C34H47N3O6S/c1-22-27(15-10-16-31(22)43-23(2)39)32(41)35-28(20-44-26-13-6-5-7-14-26)30(40)19-37-18-25-12-9-8-11-24(25)17-29(37)33(42)36-34(3,4)21-38/h5-7,10,13-16,24-25,28-30,38,40H,8-9,11-12,17-21H2,1-4H3,(H,35,41)(H,36,42)/t24-,25+,28-,29-,30+/m0/s1
InChIKeyPDWBTEQIUJJWJF-VOULMWPJSA-N
MW625.83 g/mol
LogP3.94
Rot. Bonds12

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

[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 46779924) has the molecular formula C34H47N3O6S and a molecular weight of 625.83 g/mol. Its IUPAC name is [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
PubChem CID46779924
Molecular FormulaC34H47N3O6S
Molecular Weight625.83 g/mol
Exact Mass625.32
IUPAC Name[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)CO)c1C
InChIInChI=1S/C34H47N3O6S/c1-22-27(15-10-16-31(22)43-23(2)39)32(41)35-28(20-44-26-13-6-5-7-14-26)30(40)19-37-18-25-12-9-8-11-24(25)17-29(37)33(42)36-34(3,4)21-38/h5-7,10,13-16,24-25,28-30,38,40H,8-9,11-12,17-21H2,1-4H3,(H,35,41)(H,36,42)/t24-,25+,28-,29-,30+/m0/s1
InChIKeyPDWBTEQIUJJWJF-VOULMWPJSA-N
XLogP3.94
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.83
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(2-methylphenyl)methylcarbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 514692
[3-[[3-hydroxy-4-[3-(1-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
CID 20695564
(4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 12047302
(3S,4aR,8aR)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 15380025
(3R,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 15380026
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 5279250
N-tert-butyl-2-[(2R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 121366724
(3S,4aS,8aS)-N-tert-butyl-2-[(2R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
CID 91826470
(3S,4aS,8aS)-N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;sulfuric acid
CID 175083567
(3S,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-N-iodo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 142221819
N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 21337495
(3R,4aS,8aS)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 101424805

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
The IUPAC name of [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (CID 46779924) is [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.
What is the SMILES notation for [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
The canonical SMILES for [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)CO)c1C.
What is the InChIKey of [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
The InChIKey is PDWBTEQIUJJWJF-VOULMWPJSA-N. The full InChI is InChI=1S/C34H47N3O6S/c1-22-27(15-10-16-31(22)43-23(2)39)32(41)35-28(20-44-26-13-6-5-7-14-26)30(40)19-37-18-25-12-9-8-11-24(25)17-29(37)33(42)36-34(3,4)21-38/h5-7,10,13-16,24-25,28-30,38,40H,8-9,11-12,17-21H2,1-4H3,(H,35,41)(H,36,42)/t24-,25+,28-,29-,30+/m0/s1.
What are the key properties of [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?
[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 625.83 g/mol, XLogP of 3.94, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 46779924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).