N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide

C56H72N10O11S2 — CID 130474957

About N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide

N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide (PubChem CID 130474957) has the molecular formula C56H72N10O11S2 and a molecular weight of 1125.38 g/mol. Its IUPAC name is N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide
• PubChem CID: 130474957
• Molecular Formula: C56H72N10O11S2
• Molecular Weight: 1125.38 g/mol
• Exact Mass: 1124.48
• IUPAC Name: N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)/C=C/CNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4SC[C@@H]5NC(=O)N[C@@H]54)C3)sc3nccc1c23
• InChI: InChI=1S/C56H72N10O11S2/c1-37-34-40(77-39-13-3-2-4-14-39)20-21-42(37)66-43-22-26-60-54-49(43)51(64-56(66)73)52(79-54)53(71)61-38-12-9-27-65(35-38)48(70)19-8-23-57-46(68)17-7-18-47(69)59-25-11-29-75-31-33-76-32-30-74-28-10-24-58-45(67)16-6-5-15-44-50-41(36-78-44)62-55(72)63-50/h2-4,8,13-14,19-22,26,34,38,41,44,50H,5-7,9-12,15-18,23-25,27-33,35-36H2,1H3,(H,57,68)(H,58,67)(H,59,69)(H,61,71)(H,64,73)(H2,62,63,72)/b19-8+/t38?,41-,44+,50-/m0/s1
• InChIKey: MYIINZXJIUOMPG-JKWNKRSBSA-N
• XLogP: 6.43
• TPSA: 259.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1125.38
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	7
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-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide?

The IUPAC name of N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide (CID 130474957) is N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide.

What is the SMILES notation for N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide?

The canonical SMILES for N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)/C=C/CNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4SC[C@@H]5NC(=O)N[C@@H]54)C3)sc3nccc1c23.

What is the InChIKey of N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide?

The InChIKey is MYIINZXJIUOMPG-JKWNKRSBSA-N. The full InChI is InChI=1S/C56H72N10O11S2/c1-37-34-40(77-39-13-3-2-4-14-39)20-21-42(37)66-43-22-26-60-54-49(43)51(64-56(66)73)52(79-54)53(71)61-38-12-9-27-65(35-38)48(70)19-8-23-57-46(68)17-7-18-47(69)59-25-11-29-75-31-33-76-32-30-74-28-10-24-58-45(67)16-6-5-15-44-50-41(36-78-44)62-55(72)63-50/h2-4,8,13-14,19-22,26,34,38,41,44,50H,5-7,9-12,15-18,23-25,27-33,35-36H2,1H3,(H,57,68)(H,58,67)(H,59,69)(H,61,71)(H,64,73)(H2,62,63,72)/b19-8+/t38?,41-,44+,50-/m0/s1.

What are the key properties of N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide?

N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide has a molecular weight of 1125.38 g/mol, XLogP of 6.43, 31 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[3-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[(E)-4-[3-[[7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]pentanediamide is sourced from PubChem (CID 130474957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).