N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C38H46N10O8S — CID 46874350

About N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 46874350) has the molecular formula C38H46N10O8S and a molecular weight of 802.91 g/mol. Its IUPAC name is N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 46874350
• Molecular Formula: C38H46N10O8S
• Molecular Weight: 802.91 g/mol
• Exact Mass: 802.32
• IUPAC Name: N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1
• InChI: InChI=1S/C38H46N10O8S/c49-17-26-33(53)34(54)37(56-26)48-20-43-32-35(41-19-42-36(32)48)45-24-11-7-22(8-12-24)16-30(52)44-23-9-5-21(6-10-23)15-29(51)40-14-13-39-28(50)4-2-1-3-27-31-25(18-57-27)46-38(55)47-31/h5-12,19-20,25-27,31,33-34,37,49,53-54H,1-4,13-18H2,(H,39,50)(H,40,51)(H,44,52)(H,41,42,45)(H2,46,47,55)/t25?,26-,27?,31?,33-,34-,37?/m1/s1
• InChIKey: ZNSFGKYGFPLOOO-QIUQCGNASA-N
• XLogP: 0.86
• TPSA: 253.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.91
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	9
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-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 46874350) is N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(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-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1.

What is the InChIKey of N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is ZNSFGKYGFPLOOO-QIUQCGNASA-N. The full InChI is InChI=1S/C38H46N10O8S/c49-17-26-33(53)34(54)37(56-26)48-20-43-32-35(41-19-42-36(32)48)45-24-11-7-22(8-12-24)16-30(52)44-23-9-5-21(6-10-23)15-29(51)40-14-13-39-28(50)4-2-1-3-27-31-25(18-57-27)46-38(55)47-31/h5-12,19-20,25-27,31,33-34,37,49,53-54H,1-4,13-18H2,(H,39,50)(H,40,51)(H,44,52)(H,41,42,45)(H2,46,47,55)/t25?,26-,27?,31?,33-,34-,37?/m1/s1.

What are the key properties of N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 802.91 g/mol, XLogP of 0.86, 17 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[4-[[2-[4-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetyl]amino]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 46874350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).