(2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid

C29H34N4O2S — CID 90478332

About (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid

(2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid (PubChem CID 90478332) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid
• PubChem CID: 90478332
• Molecular Formula: C29H34N4O2S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.24
• IUPAC Name: (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid
• SMILES: O=C(S)[C@H](Cc1cnc[nH]1)NC[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H34N4O2S/c34-28(22-12-10-21(11-13-22)20-6-2-1-3-7-20)33-18-24-9-5-4-8-23(24)14-26(33)17-31-27(29(35)36)15-25-16-30-19-32-25/h1-3,6-7,10-13,16,19,23-24,26-27,31H,4-5,8-9,14-15,17-18H2,(H,30,32)(H,35,36)/t23-,24-,26+,27+/m1/s1
• InChIKey: MZZXTKZCBRJBQW-KAHCWPQKSA-N
• XLogP: 4.75
• TPSA: 78.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid?

The IUPAC name of (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid (CID 90478332) is (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid.

What is the SMILES notation for (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid?

The canonical SMILES for (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid is O=C(S)[C@H](Cc1cnc[nH]1)NC[C@@H]1C[C@H]2CCCC[C@@H]2CN1C(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid?

The InChIKey is MZZXTKZCBRJBQW-KAHCWPQKSA-N. The full InChI is InChI=1S/C29H34N4O2S/c34-28(22-12-10-21(11-13-22)20-6-2-1-3-7-20)33-18-24-9-5-4-8-23(24)14-26(33)17-31-27(29(35)36)15-25-16-30-19-32-25/h1-3,6-7,10-13,16,19,23-24,26-27,31H,4-5,8-9,14-15,17-18H2,(H,30,32)(H,35,36)/t23-,24-,26+,27+/m1/s1.

What are the key properties of (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid?

(2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid has a molecular weight of 502.68 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,4aR,8aS)-2-(4-phenylbenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanethioic S-acid is sourced from PubChem (CID 90478332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).