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

C28H41N5O5S — CID 58754295

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

(2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide (PubChem CID 58754295) has the molecular formula C28H41N5O5S and a molecular weight of 559.73 g/mol. Its IUPAC name is (2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide
• PubChem CID: 58754295
• Molecular Formula: C28H41N5O5S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.28
• IUPAC Name: (2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide
• SMILES: CCNC(=O)C(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](NC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12)C(C)C
• InChI: InChI=1S/C28H41N5O5S/c1-5-29-27(37)25(35)19(14-18-12-10-17(4)11-13-18)30-26(36)23(16(2)3)32-22(34)9-7-6-8-21-24-20(15-39-21)31-28(38)33-24/h10-13,16,19-21,23-24H,5-9,14-15H2,1-4H3,(H,29,37)(H,30,36)(H,32,34)(H2,31,33,38)/t19-,20-,21?,23-,24-/m0/s1
• InChIKey: DACAQVUNGXWIJA-INFTWOMJSA-N
• XLogP: 1.59
• TPSA: 145.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide (CID 58754295) is (2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide.

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

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

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

The InChIKey is DACAQVUNGXWIJA-INFTWOMJSA-N. The full InChI is InChI=1S/C28H41N5O5S/c1-5-29-27(37)25(35)19(14-18-12-10-17(4)11-13-18)30-26(36)23(16(2)3)32-22(34)9-7-6-8-21-24-20(15-39-21)31-28(38)33-24/h10-13,16,19-21,23-24H,5-9,14-15H2,1-4H3,(H,29,37)(H,30,36)(H,32,34)(H2,31,33,38)/t19-,20-,21?,23-,24-/m0/s1.

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

(2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide has a molecular weight of 559.73 g/mol, XLogP of 1.59, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(2S)-4-(ethylamino)-1-(4-methylphenyl)-3,4-dioxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 58754295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).