N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide

C52H85N15O7S2 — CID 167103946

IUPACN-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
SMILESCC(=O)NC1CCN(c2nc(N3CCC(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SCC5NC(=O)NC54)CC3)nc(N3CCC(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SCC5NC(=O)NC54)CC3)n2)CC1
InChIInChI=1S/C52H85N15O7S2/c1-34(68)55-35-18-26-65(27-19-35)48-62-49(66-28-20-36(21-29-66)56-44(71)16-4-2-10-24-53-42(69)14-8-6-12-40-46-38(32-75-40)58-51(73)60-46)64-50(63-48)67-30-22-37(23-31-67)57-45(72)17-5-3-11-25-54-43(70)15-9-7-13-41-47-39(33-76-41)59-52(74)61-47/h35-41,46-47H,2-33H2,1H3,(H,53,69)(H,54,70)(H,55,68)(H,56,71)(H,57,72)(H2,58,60,73)(H2,59,61,74)/t38?,39?,40-,41-,46?,47?/m0/s1
InChIKeyTWBKLVZFKMAQGA-LOMNBXNESA-N
MW1096.48 g/mol
LogP2.95
Rot. Bonds28

About N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide

N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide (PubChem CID 167103946) has the molecular formula C52H85N15O7S2 and a molecular weight of 1096.48 g/mol. Its IUPAC name is N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide.

Molecular Properties

Compound NameN-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
PubChem CID167103946
Molecular FormulaC52H85N15O7S2
Molecular Weight1096.48 g/mol
Exact Mass1095.62
IUPAC NameN-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
SMILESCC(=O)NC1CCN(c2nc(N3CCC(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SCC5NC(=O)NC54)CC3)nc(N3CCC(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SCC5NC(=O)NC54)CC3)n2)CC1
InChIInChI=1S/C52H85N15O7S2/c1-34(68)55-35-18-26-65(27-19-35)48-62-49(66-28-20-36(21-29-66)56-44(71)16-4-2-10-24-53-42(69)14-8-6-12-40-46-38(32-75-40)58-51(73)60-46)64-50(63-48)67-30-22-37(23-31-67)57-45(72)17-5-3-11-25-54-43(70)15-9-7-13-41-47-39(33-76-41)59-52(74)61-47/h35-41,46-47H,2-33H2,1H3,(H,53,69)(H,54,70)(H,55,68)(H,56,71)(H,57,72)(H2,58,60,73)(H2,59,61,74)/t38?,39?,40-,41-,46?,47?/m0/s1
InChIKeyTWBKLVZFKMAQGA-LOMNBXNESA-N
XLogP2.95
TPSA276.15 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.48
LogP ≤ 52.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide with MolForge

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Related Compounds

1-[4,6-bis[4-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide
CID 170520263
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-oxohexyl)pentanamide
CID 89011175
N-(6-hydroxyhexyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 4094367
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[6-(3-sulfanylpropanoylamino)hexyl]pentanamide
CID 59979135
6-[5-[(6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-sulfanylhexanamide
CID 146568429
N-[6-[[(E)-but-2-enoyl]amino]hexyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 178169161
N-(12,12-dihydroxy-6-oxododecyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 54290269
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide
CID 178169159

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide?
The IUPAC name of N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide (CID 167103946) is N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide.
What is the SMILES notation for N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide?
The canonical SMILES for N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide is CC(=O)NC1CCN(c2nc(N3CCC(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SCC5NC(=O)NC54)CC3)nc(N3CCC(NC(=O)CCCCCNC(=O)CCCC[C@@H]4SCC5NC(=O)NC54)CC3)n2)CC1.
What is the InChIKey of N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide?
The InChIKey is TWBKLVZFKMAQGA-LOMNBXNESA-N. The full InChI is InChI=1S/C52H85N15O7S2/c1-34(68)55-35-18-26-65(27-19-35)48-62-49(66-28-20-36(21-29-66)56-44(71)16-4-2-10-24-53-42(69)14-8-6-12-40-46-38(32-75-40)58-51(73)60-46)64-50(63-48)67-30-22-37(23-31-67)57-45(72)17-5-3-11-25-54-43(70)15-9-7-13-41-47-39(33-76-41)59-52(74)61-47/h35-41,46-47H,2-33H2,1H3,(H,53,69)(H,54,70)(H,55,68)(H,56,71)(H,57,72)(H2,58,60,73)(H2,59,61,74)/t38?,39?,40-,41-,46?,47?/m0/s1.
What are the key properties of N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide?
N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide has a molecular weight of 1096.48 g/mol, XLogP of 2.95, 28 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-acetamidopiperidin-1-yl)-6-[4-[6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]piperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide is sourced from PubChem (CID 167103946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).