N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C52H75N9O11S — CID 121400518

About N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 121400518) has the molecular formula C52H75N9O11S and a molecular weight of 1034.29 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 121400518
• Molecular Formula: C52H75N9O11S
• Molecular Weight: 1034.29 g/mol
• Exact Mass: 1033.53
• IUPAC Name: N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: C=CC(=O)N1CCC(c2ccc(C(C)=O)c(Nc3ccc(C(=O)N4CCN(C(=O)CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC65)CC4)cc3)n2)CC1
• InChI: InChI=1S/C52H75N9O11S/c1-3-47(65)59-22-17-38(18-23-59)42-16-15-41(37(2)62)50(56-42)55-40-13-11-39(12-14-40)51(67)61-26-24-60(25-27-61)48(66)10-6-7-20-53-46(64)19-28-69-30-32-71-34-35-72-33-31-70-29-21-54-45(63)9-5-4-8-44-49-43(36-73-44)57-52(68)58-49/h3,11-16,38,43-44,49H,1,4-10,17-36H2,2H3,(H,53,64)(H,54,63)(H,55,56)(H2,57,58,68)
• InChIKey: OQRDVUVRMQMKMY-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 239.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.29
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 121400518) is N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is C=CC(=O)N1CCC(c2ccc(C(C)=O)c(Nc3ccc(C(=O)N4CCN(C(=O)CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC65)CC4)cc3)n2)CC1.

What is the InChIKey of N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is OQRDVUVRMQMKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75N9O11S/c1-3-47(65)59-22-17-38(18-23-59)42-16-15-41(37(2)62)50(56-42)55-40-13-11-39(12-14-40)51(67)61-26-24-60(25-27-61)48(66)10-6-7-20-53-46(64)19-28-69-30-32-71-34-35-72-33-31-70-29-21-54-45(63)9-5-4-8-44-49-43(36-73-44)57-52(68)58-49/h3,11-16,38,43-44,49H,1,4-10,17-36H2,2H3,(H,53,64)(H,54,63)(H,55,56)(H2,57,58,68).

What are the key properties of N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 1034.29 g/mol, XLogP of 3.79, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[3-[[5-[4-[4-[[3-acetyl-6-(1-prop-2-enoylpiperidin-4-yl)-2-pyridinyl]amino]benzoyl]piperazin-1-yl]-5-oxopentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 121400518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).