[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

C38H47N3O5S — CID 514692

IUPAC[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
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NCc2ccccc2C)c1C
InChIInChI=1S/C38H47N3O5S/c1-25-12-7-8-14-29(25)21-39-38(45)34-20-28-13-9-10-15-30(28)22-41(34)23-35(43)33(24-47-31-16-5-4-6-17-31)40-37(44)32-18-11-19-36(26(32)2)46-27(3)42/h4-8,11-12,14,16-19,28,30,33-35,43H,9-10,13,15,20-24H2,1-3H3,(H,39,45)(H,40,44)/t28-,30+,33-,34-,35+/m0/s1
InChIKeySIEUMINXWMGQNN-YVPJGPODSA-N
MW657.88 g/mol
LogP5.68
Rot. Bonds12

About [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

[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 (PubChem CID 514692) has the molecular formula C38H47N3O5S and a molecular weight of 657.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID514692
Molecular FormulaC38H47N3O5S
Molecular Weight657.88 g/mol
Exact Mass657.32
IUPAC Name[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
SMILESCC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NCc2ccccc2C)c1C
InChIInChI=1S/C38H47N3O5S/c1-25-12-7-8-14-29(25)21-39-38(45)34-20-28-13-9-10-15-30(28)22-41(34)23-35(43)33(24-47-31-16-5-4-6-17-31)40-37(44)32-18-11-19-36(26(32)2)46-27(3)42/h4-8,11-12,14,16-19,28,30,33-35,43H,9-10,13,15,20-24H2,1-3H3,(H,39,45)(H,40,44)/t28-,30+,33-,34-,35+/m0/s1
InChIKeySIEUMINXWMGQNN-YVPJGPODSA-N
XLogP5.68
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[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
(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
(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
(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
(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
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
N-[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1S)-1-hydroxyethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2,3-dimethylbenzamide
CID 59080716
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NCc2ccccc2C)c1C.
What is the InChIKey of [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?
The InChIKey is SIEUMINXWMGQNN-YVPJGPODSA-N. The full InChI is InChI=1S/C38H47N3O5S/c1-25-12-7-8-14-29(25)21-39-38(45)34-20-28-13-9-10-15-30(28)22-41(34)23-35(43)33(24-47-31-16-5-4-6-17-31)40-37(44)32-18-11-19-36(26(32)2)46-27(3)42/h4-8,11-12,14,16-19,28,30,33-35,43H,9-10,13,15,20-24H2,1-3H3,(H,39,45)(H,40,44)/t28-,30+,33-,34-,35+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 657.88 g/mol, XLogP of 5.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 514692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).