(2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C80H115N27O23S — CID 165050952

About (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 165050952) has the molecular formula C80H115N27O23S and a molecular weight of 1855.03 g/mol. Its IUPAC name is (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 165050952
• Molecular Formula: C80H115N27O23S
• Molecular Weight: 1855.03 g/mol
• Exact Mass: 1853.84
• IUPAC Name: (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: [N-]=[N+]=NCCCC[C@@H](NC(=O)COCCOCCOCCNC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12.[N-]=[N+]=NCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C53H80N16O15S.C27H35N11O8/c54-52-67-47-46(50(75)68-52)62-37(32-60-47)31-59-36-12-10-35(11-13-36)48(73)64-39(51(76)77)14-15-43(71)57-19-22-81-25-28-83-29-30-84-33-44(72)63-38(7-3-4-18-61-69-55)49(74)58-17-6-21-80-24-27-82-26-23-79-20-5-16-56-42(70)9-2-1-8-41-45-40(34-85-41)65-53(78)66-45;28-27-36-23-22(25(41)37-27)34-19(16-32-23)15-31-18-3-1-17(2-4-18)24(40)35-20(26(42)43)5-6-21(39)30-7-9-44-11-13-46-14-12-45-10-8-33-38-29/h10-13,32,38-41,45,59H,1-9,14-31,33-34H2,(H,56,70)(H,57,71)(H,58,74)(H,63,72)(H,64,73)(H,76,77)(H2,65,66,78)(H3,54,60,67,68,75);1-4,16,20,31H,5-15H2,(H,30,39)(H,35,40)(H,42,43)(H3,28,32,36,37,41)/t38-,39-,40-,41+,45-;20-/m11/s1
• InChIKey: PQOZENFQGUIGKO-HHAWLUEJSA-N
• XLogP: 1.14
• TPSA: 719.18 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 67
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.03
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

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': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 165050952) is (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is [N-]=[N+]=NCCCC[C@@H](NC(=O)COCCOCCOCCNC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12.[N-]=[N+]=NCCOCCOCCOCCNC(=O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.

What is the InChIKey of (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is PQOZENFQGUIGKO-HHAWLUEJSA-N. The full InChI is InChI=1S/C53H80N16O15S.C27H35N11O8/c54-52-67-47-46(50(75)68-52)62-37(32-60-47)31-59-36-12-10-35(11-13-36)48(73)64-39(51(76)77)14-15-43(71)57-19-22-81-25-28-83-29-30-84-33-44(72)63-38(7-3-4-18-61-69-55)49(74)58-17-6-21-80-24-27-82-26-23-79-20-5-16-56-42(70)9-2-1-8-41-45-40(34-85-41)65-53(78)66-45;28-27-36-23-22(25(41)37-27)34-19(16-32-23)15-31-18-3-1-17(2-4-18)24(40)35-20(26(42)43)5-6-21(39)30-7-9-44-11-13-46-14-12-45-10-8-33-38-29/h10-13,32,38-41,45,59H,1-9,14-31,33-34H2,(H,56,70)(H,57,71)(H,58,74)(H,63,72)(H,64,73)(H,76,77)(H2,65,66,78)(H3,54,60,67,68,75);1-4,16,20,31H,5-15H2,(H,30,39)(H,35,40)(H,42,43)(H3,28,32,36,37,41)/t38-,39-,40-,41+,45-;20-/m11/s1.

What are the key properties of (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1855.03 g/mol, XLogP of 1.14, 67 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[2-[2-[2-[2-[[(2R)-1-[3-[2-[2-[3-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-azido-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid;(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 165050952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).