SLH

C₂₅H₃₅N₅O₂S — CID 121225426

About SLH

SLH (PubChem CID 121225426) has the molecular formula C₂₅H₃₅N₅O₂S and a molecular weight of 469.66 g/mol. Its IUPAC name is (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-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: SLH
• PubChem CID: 121225426
• Molecular Formula: C₂₅H₃₅N₅O₂S
• Molecular Weight: 469.66 g/mol
• Exact Mass: 469.25
• IUPAC Name: (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-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)CCNc1ccccc1
• InChI: InChI=1S/C25H35N5O2S/c31-24(10-11-27-20-8-2-1-3-9-20)30-16-19-7-5-4-6-18(19)12-22(30)15-28-23(25(32)33)13-21-14-26-17-29-21/h1-3,8-9,14,17-19,22-23,27-28H,4-7,10-13,15-16H2,(H,26,29)(H,32,33)/t18-,19-,22+,23-/m0/s1
• InChIKey: SAFCEHDJGSUCON-LBVMUVSTSA-N
• XLogP: 3.28
• TPSA: 90.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.66
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 SLH?

The IUPAC name of SLH (CID 121225426) is (2S)-2-[[(3R,4aS,8aR)-2-(3-anilinopropanoyl)-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 SLH?

The canonical SMILES for SLH is O=C(S)[C@H](Cc1cnc[nH]1)NC[C@H]1C[C@@H]2CCCC[C@H]2CN1C(=O)CCNc1ccccc1.

What is the InChIKey of SLH?

The InChIKey is SAFCEHDJGSUCON-LBVMUVSTSA-N. The full InChI is InChI=1S/C25H35N5O2S/c31-24(10-11-27-20-8-2-1-3-9-20)30-16-19-7-5-4-6-18(19)12-22(30)15-28-23(25(32)33)13-21-14-26-17-29-21/h1-3,8-9,14,17-19,22-23,27-28H,4-7,10-13,15-16H2,(H,26,29)(H,32,33)/t18-,19-,22+,23-/m0/s1.

What are the key properties of SLH?

SLH has a molecular weight of 469.66 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for SLH is sourced from PubChem (CID 121225426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121225426 — identifiers, structure, computed properties (public domain)

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