N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide

C42H57N13O10S2 — CID 58734923

About N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide

N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide (PubChem CID 58734923) has the molecular formula C42H57N13O10S2 and a molecular weight of 979.05 g/mol. Its IUPAC name is N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide
• PubChem CID: 58734923
• Molecular Formula: C42H57N13O10S2
• Molecular Weight: 979.05 g/mol
• Exact Mass: 978.40
• IUPAC Name: N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(NC(=S)NCC(=O)[15N]2[13CH2][13CH2][15N](C(=O)CNC(=O)N3CCN([13C](=O)[13CH2]N[13C](=O)[13CH2][15NH]C(=O)CCCN4C(=O)C=CC4=O)CC3)[13CH2][13CH2]2)cc1
• InChI: InChI=1S/C42H57N13O10S2/c56-31(6-3-13-55-34(59)11-12-35(55)60)43-22-33(58)44-23-36(61)53-18-20-54(21-19-53)42(65)46-25-38(63)52-16-14-51(15-17-52)37(62)24-45-41(66)48-28-9-7-27(8-10-28)47-32(57)5-2-1-4-30-39-29(26-67-30)49-40(64)50-39/h7-12,29-30,39H,1-6,13-26H2,(H,43,56)(H,44,58)(H,46,65)(H,47,57)(H2,45,48,66)(H2,49,50,64)/t29-,30-,39-/m0/s1/i14+1,15+1,16+1,17+1,22+1,23+1,33+1,36+1,43+1,51+1,52+1
• InChIKey: LEGWLOHEZHLNML-SDEJLFQSSA-N
• XLogP: -1.90
• TPSA: 283.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.05
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide?

The IUPAC name of N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide (CID 58734923) is N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide?

The canonical SMILES for N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(NC(=S)NCC(=O)[15N]2[13CH2][13CH2][15N](C(=O)CNC(=O)N3CCN([13C](=O)[13CH2]N[13C](=O)[13CH2][15NH]C(=O)CCCN4C(=O)C=CC4=O)CC3)[13CH2][13CH2]2)cc1.

What is the InChIKey of N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide?

The InChIKey is LEGWLOHEZHLNML-SDEJLFQSSA-N. The full InChI is InChI=1S/C42H57N13O10S2/c56-31(6-3-13-55-34(59)11-12-35(55)60)43-22-33(58)44-23-36(61)53-18-20-54(21-19-53)42(65)46-25-38(63)52-16-14-51(15-17-52)37(62)24-45-41(66)48-28-9-7-27(8-10-28)47-32(57)5-2-1-4-30-39-29(26-67-30)49-40(64)50-39/h7-12,29-30,39H,1-6,13-26H2,(H,43,56)(H,44,58)(H,46,65)(H,47,57)(H2,45,48,66)(H2,49,50,64)/t29-,30-,39-/m0/s1/i14+1,15+1,16+1,17+1,22+1,23+1,33+1,36+1,43+1,51+1,52+1.

What are the key properties of N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide?

N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide has a molecular weight of 979.05 g/mol, XLogP of -1.90, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]carbamothioylamino]acetyl]-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-1-yl]-2-oxoethyl]-4-[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl(15N)amino]acetyl]amino]acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 58734923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).