6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid

C56H91F3N12O14S — CID 162546000

About 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid

6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 162546000) has the molecular formula C56H91F3N12O14S and a molecular weight of 1245.47 g/mol. Its IUPAC name is 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 162546000
• Molecular Formula: C56H91F3N12O14S
• Molecular Weight: 1245.47 g/mol
• Exact Mass: 1244.65
• IUPAC Name: 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(NNC(=O)C(F)(F)F)nc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12
• InChI: InChI=1S/C56H91F3N12O14S/c57-56(58,59)54(81)71-70-44-23-22-40(38-66-44)52(79)64-29-12-2-5-19-45(72)60-26-10-1-4-18-46(73)61-28-13-9-16-41(67-49(76)25-24-48(75)62-27-11-3-6-21-50(77)78)53(80)65-31-15-33-84-35-37-85-36-34-83-32-14-30-63-47(74)20-8-7-17-43-51-42(39-86-43)68-55(82)69-51/h22-23,38,41-43,51H,1-21,24-37,39H2,(H,60,72)(H,61,73)(H,62,75)(H,63,74)(H,64,79)(H,65,80)(H,66,70)(H,67,76)(H,71,81)(H,77,78)(H2,68,69,82)/t41-,42-,43?,51-/m0/s1
• InChIKey: HYMYVAWLJWKTLV-WAJSAYQGSA-N
• XLogP: 3.15
• TPSA: 363.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 50
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	12
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid (CID 162546000) is 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(NNC(=O)C(F)(F)F)nc1)C(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12.

What is the InChIKey of 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is HYMYVAWLJWKTLV-WAJSAYQGSA-N. The full InChI is InChI=1S/C56H91F3N12O14S/c57-56(58,59)54(81)71-70-44-23-22-40(38-66-44)52(79)64-29-12-2-5-19-45(72)60-26-10-1-4-18-46(73)61-28-13-9-16-41(67-49(76)25-24-48(75)62-27-11-3-6-21-50(77)78)53(80)65-31-15-33-84-35-37-85-36-34-83-32-14-30-63-47(74)20-8-7-17-43-51-42(39-86-43)68-55(82)69-51/h22-23,38,41-43,51H,1-21,24-37,39H2,(H,60,72)(H,61,73)(H,62,75)(H,63,74)(H,64,79)(H,65,80)(H,66,70)(H,67,76)(H,71,81)(H,77,78)(H2,68,69,82)/t41-,42-,43?,51-/m0/s1.

What are the key properties of 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid?

6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 1245.47 g/mol, XLogP of 3.15, 50 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[(2S)-1-[3-[2-[2-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-6-[6-[6-[[6-[2-(2,2,2-trifluoroacetyl)hydrazinyl]pyridine-3-carbonyl]amino]hexanoylamino]hexanoylamino]hexan-2-yl]amino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 162546000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).