(2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide

C30H43ClN6O6S — CID 58754329

About (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide

(2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide (PubChem CID 58754329) has the molecular formula C30H43ClN6O6S and a molecular weight of 651.23 g/mol. Its IUPAC name is (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 58754329
• Molecular Formula: C30H43ClN6O6S
• Molecular Weight: 651.23 g/mol
• Exact Mass: 650.27
• IUPAC Name: (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide
• SMILES: CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12
• InChI: InChI=1S/C30H43ClN6O6S/c1-4-32-29(42)27(40)20(14-18-9-11-19(31)12-10-18)35-28(41)21(13-17(2)3)34-25(39)15-33-24(38)8-6-5-7-23-26-22(16-44-23)36-30(43)37-26/h9-12,17,20-23,26H,4-8,13-16H2,1-3H3,(H,32,42)(H,33,38)(H,34,39)(H,35,41)(H2,36,37,43)/t20-,21-,22-,23?,26-/m0/s1
• InChIKey: FMVHTGIGABAXDP-OOGXEVMVSA-N
• XLogP: 1.45
• TPSA: 174.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.23
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide (CID 58754329) is (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide is CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12.

What is the InChIKey of (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide?

The InChIKey is FMVHTGIGABAXDP-OOGXEVMVSA-N. The full InChI is InChI=1S/C30H43ClN6O6S/c1-4-32-29(42)27(40)20(14-18-9-11-19(31)12-10-18)35-28(41)21(13-17(2)3)34-25(39)15-33-24(38)8-6-5-7-23-26-22(16-44-23)36-30(43)37-26/h9-12,17,20-23,26H,4-8,13-16H2,1-3H3,(H,32,42)(H,33,38)(H,34,39)(H,35,41)(H2,36,37,43)/t20-,21-,22-,23?,26-/m0/s1.

What are the key properties of (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide?

(2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide has a molecular weight of 651.23 g/mol, XLogP of 1.45, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 58754329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).