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

C39H49N13O10S — CID 136749023

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

(2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 136749023) has the molecular formula C39H49N13O10S and a molecular weight of 891.97 g/mol. Its IUPAC name is (2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 136749023
• Molecular Formula: C39H49N13O10S
• Molecular Weight: 891.97 g/mol
• Exact Mass: 891.34
• IUPAC Name: (2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCC(=O)NCCc4cn(C(=O)OCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cn4)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C39H49N13O10S/c40-37-50-33-32(35(56)51-37)46-25(18-44-33)17-43-23-7-5-22(6-8-23)34(55)47-26(36(57)58)9-10-30(54)41-12-11-24-19-52(21-45-24)39(60)62-16-15-61-14-13-42-29(53)4-2-1-3-28-31-27(20-63-28)48-38(59)49-31/h5-8,18-19,21,26-28,31,43H,1-4,9-17,20H2,(H,41,54)(H,42,53)(H,47,55)(H,57,58)(H2,48,49,59)(H3,40,44,50,51,56)/t26-,27+,28+,31+/m1/s1
• InChIKey: HYTMYXJKTSHBAP-LCUIVBHPSA-N
• XLogP: 0.27
• TPSA: 328.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.97
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 (2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 136749023) is (2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCC(=O)NCCc4cn(C(=O)OCCOCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)cn4)C(=O)O)cc3)nc2c(=O)[nH]1.

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

The InChIKey is HYTMYXJKTSHBAP-LCUIVBHPSA-N. The full InChI is InChI=1S/C39H49N13O10S/c40-37-50-33-32(35(56)51-37)46-25(18-44-33)17-43-23-7-5-22(6-8-23)34(55)47-26(36(57)58)9-10-30(54)41-12-11-24-19-52(21-45-24)39(60)62-16-15-61-14-13-42-29(53)4-2-1-3-28-31-27(20-63-28)48-38(59)49-31/h5-8,18-19,21,26-28,31,43H,1-4,9-17,20H2,(H,41,54)(H,42,53)(H,47,55)(H,57,58)(H2,48,49,59)(H3,40,44,50,51,56)/t26-,27+,28+,31+/m1/s1.

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

(2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 891.97 g/mol, XLogP of 0.27, 23 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[2-[1-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxycarbonyl]imidazol-4-yl]ethylamino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 136749023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).