5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide

C52H80N10O11S — CID 169034818

About 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide (PubChem CID 169034818) has the molecular formula C52H80N10O11S and a molecular weight of 1053.34 g/mol. Its IUPAC name is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide
• PubChem CID: 169034818
• Molecular Formula: C52H80N10O11S
• Molecular Weight: 1053.34 g/mol
• Exact Mass: 1052.57
• IUPAC Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide
• SMILES: COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCC(=O)N(C)CC(=O)NCCOCCN(CCOCCC#N)CCOCCNC(=O)CN(C)C(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12
• InChI: InChI=1S/C52H80N10O11S/c1-58(49(65)14-8-7-13-46-51-41(39-74-46)56-52(67)57-51)37-47(63)54-19-30-71-33-26-60(25-32-70-28-10-18-53)27-34-72-31-20-55-48(64)38-59(2)50(66)15-9-29-73-44-17-16-40(35-45(44)69-4)36-61-21-23-62(24-22-61)42-11-5-6-12-43(42)68-3/h5-6,11-12,16-17,35,41,46,51H,7-10,13-15,19-34,36-39H2,1-4H3,(H,54,63)(H,55,64)(H2,56,57,67)/t41-,46?,51-/m0/s1
• InChIKey: ZFOJXPVEKGCMOI-RTVUAHFMSA-N
• XLogP: 2.33
• TPSA: 228.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.34
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide?

The IUPAC name of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide (CID 169034818) is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide.

What is the SMILES notation for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide?

The canonical SMILES for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide is COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCC(=O)N(C)CC(=O)NCCOCCN(CCOCCC#N)CCOCCNC(=O)CN(C)C(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12.

What is the InChIKey of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide?

The InChIKey is ZFOJXPVEKGCMOI-RTVUAHFMSA-N. The full InChI is InChI=1S/C52H80N10O11S/c1-58(49(65)14-8-7-13-46-51-41(39-74-46)56-52(67)57-51)37-47(63)54-19-30-71-33-26-60(25-32-70-28-10-18-53)27-34-72-31-20-55-48(64)38-59(2)50(66)15-9-29-73-44-17-16-40(35-45(44)69-4)36-61-21-23-62(24-22-61)42-11-5-6-12-43(42)68-3/h5-6,11-12,16-17,35,41,46,51H,7-10,13-15,19-34,36-39H2,1-4H3,(H,54,63)(H,55,64)(H2,56,57,67)/t41-,46?,51-/m0/s1.

What are the key properties of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide?

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide has a molecular weight of 1053.34 g/mol, XLogP of 2.33, 36 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(2-cyanoethoxy)ethyl-[2-[2-[[2-[4-[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenoxy]butanoyl-methylamino]acetyl]amino]ethoxy]ethyl]amino]ethoxy]ethylamino]-2-oxoethyl]-N-methylpentanamide is sourced from PubChem (CID 169034818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).