N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

C38H63N9O9S — CID 146512758

About N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (PubChem CID 146512758) has the molecular formula C38H63N9O9S and a molecular weight of 822.04 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-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-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• PubChem CID: 146512758
• Molecular Formula: C38H63N9O9S
• Molecular Weight: 822.04 g/mol
• Exact Mass: 821.45
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• SMILES: CN(C)[C@H](CNC(=O)NCCc1cn(CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)nn1)Cc1ccc(O)cc1
• InChI: InChI=1S/C38H63N9O9S/c1-46(2)31(25-29-7-9-32(48)10-8-29)26-41-37(50)40-12-11-30-27-47(45-44-30)14-16-53-18-20-55-22-24-56-23-21-54-19-17-52-15-13-39-35(49)6-4-3-5-34-36-33(28-57-34)42-38(51)43-36/h7-10,27,31,33-34,36,48H,3-6,11-26,28H2,1-2H3,(H,39,49)(H2,40,41,50)(H2,42,43,51)/t31-,33?,34-,36?/m0/s1
• InChIKey: MGPKVJUGLAIFNB-ARXCZNEESA-N
• XLogP: 0.92
• TPSA: 211.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.04
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-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-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (CID 146512758) is N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-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-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-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-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is CN(C)[C@H](CNC(=O)NCCc1cn(CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)nn1)Cc1ccc(O)cc1.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The InChIKey is MGPKVJUGLAIFNB-ARXCZNEESA-N. The full InChI is InChI=1S/C38H63N9O9S/c1-46(2)31(25-29-7-9-32(48)10-8-29)26-41-37(50)40-12-11-30-27-47(45-44-30)14-16-53-18-20-55-22-24-56-23-21-54-19-17-52-15-13-39-35(49)6-4-3-5-34-36-33(28-57-34)42-38(51)43-36/h7-10,27,31,33-34,36,48H,3-6,11-26,28H2,1-2H3,(H,39,49)(H2,40,41,50)(H2,42,43,51)/t31-,33?,34-,36?/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide has a molecular weight of 822.04 g/mol, XLogP of 0.92, 31 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[4-[2-[[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]carbamoylamino]ethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is sourced from PubChem (CID 146512758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).