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

C30H42N2O3S — CID 59080716

About 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

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 (PubChem CID 59080716) has the molecular formula C30H42N2O3S and a molecular weight of 510.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59080716
• Molecular Formula: C30H42N2O3S
• Molecular Weight: 510.74 g/mol
• Exact Mass: 510.29
• IUPAC Name: 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
• SMILES: Cc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2[C@H](C)O)c1C
• InChI: InChI=1S/C30H42N2O3S/c1-20-10-9-15-26(21(20)2)30(35)31-27(19-36-25-13-5-4-6-14-25)29(34)18-32-17-24-12-8-7-11-23(24)16-28(32)22(3)33/h4-6,9-10,13-15,22-24,27-29,33-34H,7-8,11-12,16-19H2,1-3H3,(H,31,35)/t22-,23-,24+,27-,28-,29+/m0/s1
• InChIKey: ZRKQPRJQEOLWMP-SWMCPTKDSA-N
• XLogP: 4.82
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.74
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2[C@H](C)O)c1C.

What is the InChIKey of 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?

The InChIKey is ZRKQPRJQEOLWMP-SWMCPTKDSA-N. The full InChI is InChI=1S/C30H42N2O3S/c1-20-10-9-15-26(21(20)2)30(35)31-27(19-36-25-13-5-4-6-14-25)29(34)18-32-17-24-12-8-7-11-23(24)16-28(32)22(3)33/h4-6,9-10,13-15,22-24,27-29,33-34H,7-8,11-12,16-19H2,1-3H3,(H,31,35)/t22-,23-,24+,27-,28-,29+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 510.74 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59080716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).