(2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide

C46H68N10O8S2 — CID 58734977

About (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide

(2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide (PubChem CID 58734977) has the molecular formula C46H68N10O8S2 and a molecular weight of 953.25 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide
• PubChem CID: 58734977
• Molecular Formula: C46H68N10O8S2
• Molecular Weight: 953.25 g/mol
• Exact Mass: 952.47
• IUPAC Name: (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCN(C(=O)CNC(=S)Nc2ccc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)CC1
• InChI: InChI=1S/C46H68N10O8S2/c1-29(2)24-33(50-38(58)12-6-5-9-19-56-39(59)17-18-40(56)60)43(62)51-34(25-30(3)4)44(63)55-22-20-54(21-23-55)41(61)27-48-46(65)49-32-15-13-31(14-16-32)26-47-37(57)11-8-7-10-36-42-35(28-66-36)52-45(64)53-42/h13-18,29-30,33-36,42H,5-12,19-28H2,1-4H3,(H,47,57)(H,50,58)(H,51,62)(H2,48,49,65)(H2,52,53,64)/t33-,34-,35-,36-,42-/m0/s1
• InChIKey: QLEVHAVXUKQHCK-WWEPLESPSA-N
• XLogP: 2.53
• TPSA: 230.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.25
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide (CID 58734977) is (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCN(C(=O)CNC(=S)Nc2ccc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)CC1.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide?

The InChIKey is QLEVHAVXUKQHCK-WWEPLESPSA-N. The full InChI is InChI=1S/C46H68N10O8S2/c1-29(2)24-33(50-38(58)12-6-5-9-19-56-39(59)17-18-40(56)60)43(62)51-34(25-30(3)4)44(63)55-22-20-54(21-23-55)41(61)27-48-46(65)49-32-15-13-31(14-16-32)26-47-37(57)11-8-7-10-36-42-35(28-66-36)52-45(64)53-42/h13-18,29-30,33-36,42H,5-12,19-28H2,1-4H3,(H,47,57)(H,50,58)(H,51,62)(H2,48,49,65)(H2,52,53,64)/t33-,34-,35-,36-,42-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide?

(2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide has a molecular weight of 953.25 g/mol, XLogP of 2.53, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]carbamothioylamino]acetyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanamide is sourced from PubChem (CID 58734977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).