N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide

C60H78N14O13S — CID 168786324

About N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide

N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide (PubChem CID 168786324) has the molecular formula C60H78N14O13S and a molecular weight of 1235.44 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide
• PubChem CID: 168786324
• Molecular Formula: C60H78N14O13S
• Molecular Weight: 1235.44 g/mol
• Exact Mass: 1234.56
• IUPAC Name: N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide
• SMILES: [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1ccc(NNc2cc(CCNC(=O)C(Cc3cn(CCOCCOCCOCCNC(=O)c4ccc(C(=O)c5ccccc5)cc4)nn3)NC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)ccc2O)cc1
• InChI: InChI=1S/C60H78N14O13S/c61-72-65-24-28-84-32-36-86-34-30-83-27-23-64-58(79)46-15-17-47(18-16-46)69-71-49-38-42(10-19-52(49)75)20-21-62-59(80)50(66-54(76)9-5-4-8-53-55-51(41-88-53)67-60(81)68-55)39-48-40-74(73-70-48)25-29-85-33-37-87-35-31-82-26-22-63-57(78)45-13-11-44(12-14-45)56(77)43-6-2-1-3-7-43/h1-3,6-7,10-19,38,40,50-51,53,55,69,71,75H,4-5,8-9,20-37,39,41H2,(H,62,80)(H,63,78)(H,64,79)(H,66,76)(H2,67,68,81)/t50?,51-,53?,55-/m0/s1
• InChIKey: RNNVDDPEFDAAPX-AAWUPTSCSA-N
• XLogP: 4.34
• TPSA: 353.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.44
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide?

The IUPAC name of N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide (CID 168786324) is N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide.

What is the SMILES notation for N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide?

The canonical SMILES for N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide is [N-]=[N+]=NCCOCCOCCOCCNC(=O)c1ccc(NNc2cc(CCNC(=O)C(Cc3cn(CCOCCOCCOCCNC(=O)c4ccc(C(=O)c5ccccc5)cc4)nn3)NC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)ccc2O)cc1.

What is the InChIKey of N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide?

The InChIKey is RNNVDDPEFDAAPX-AAWUPTSCSA-N. The full InChI is InChI=1S/C60H78N14O13S/c61-72-65-24-28-84-32-36-86-34-30-83-27-23-64-58(79)46-15-17-47(18-16-46)69-71-49-38-42(10-19-52(49)75)20-21-62-59(80)50(66-54(76)9-5-4-8-53-55-51(41-88-53)67-60(81)68-55)39-48-40-74(73-70-48)25-29-85-33-37-87-35-31-82-26-22-63-57(78)45-13-11-44(12-14-45)56(77)43-6-2-1-3-7-43/h1-3,6-7,10-19,38,40,50-51,53,55,69,71,75H,4-5,8-9,20-37,39,41H2,(H,62,80)(H,63,78)(H,64,79)(H,66,76)(H2,67,68,81)/t50?,51-,53?,55-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide?

N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide has a molecular weight of 1235.44 g/mol, XLogP of 4.34, 43 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[4-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[2-[3-[2-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]hydrazinyl]-4-hydroxyphenyl]ethylamino]-3-oxopropyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-4-benzoylbenzamide is sourced from PubChem (CID 168786324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).