3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid

C57H85N7O22S3 — CID 71313989

About 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid

3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid (PubChem CID 71313989) has the molecular formula C57H85N7O22S3 and a molecular weight of 1316.53 g/mol. Its IUPAC name is 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid
• PubChem CID: 71313989
• Molecular Formula: C57H85N7O22S3
• Molecular Weight: 1316.53 g/mol
• Exact Mass: 1315.49
• IUPAC Name: 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid
• SMILES: CC1(C)OC2[C@@H](OCC(CO[C@@H]3C4CO[C@H](O4)[C@H]4OC(C)(C)OC34)NC(=O)c3cccc(OCCOCCOCCOCCNC(=O)C(NC(=O)CCSSCCNC(=O)CCCCC4SCC5NC(=O)NC54)C(=O)NCCC(=O)O)c3)C3CO[C@@H](O3)[C@@H]2O1
• InChI: InChI=1S/C57H85N7O22S3/c1-56(2)83-46-44(36-29-79-53(81-36)48(46)85-56)77-27-33(28-78-45-37-30-80-54(82-37)49-47(45)84-57(3,4)86-49)61-50(69)32-8-7-9-34(26-32)76-23-22-75-21-20-74-19-18-73-17-15-60-52(71)43(51(70)59-14-12-41(67)68)63-40(66)13-24-88-89-25-16-58-39(65)11-6-5-10-38-42-35(31-87-38)62-55(72)64-42/h7-9,26,33,35-38,42-49,53-54H,5-6,10-25,27-31H2,1-4H3,(H,58,65)(H,59,70)(H,60,71)(H,61,69)(H,63,66)(H,67,68)(H2,62,64,72)/t33?,35?,36?,37?,38?,42?,43?,44-,45+,46?,47?,48+,49-,53-,54+
• InChIKey: DWGYVKCYBCZBHS-BRNYFKDWSA-N
• XLogP: 0.34
• TPSA: 353.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.53
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid (CID 71313989) is 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid is CC1(C)OC2[C@@H](OCC(CO[C@@H]3C4CO[C@H](O4)[C@H]4OC(C)(C)OC34)NC(=O)c3cccc(OCCOCCOCCOCCNC(=O)C(NC(=O)CCSSCCNC(=O)CCCCC4SCC5NC(=O)NC54)C(=O)NCCC(=O)O)c3)C3CO[C@@H](O3)[C@@H]2O1.

What is the InChIKey of 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid?

The InChIKey is DWGYVKCYBCZBHS-BRNYFKDWSA-N. The full InChI is InChI=1S/C57H85N7O22S3/c1-56(2)83-46-44(36-29-79-53(81-36)48(46)85-56)77-27-33(28-78-45-37-30-80-54(82-37)49-47(45)84-57(3,4)86-49)61-50(69)32-8-7-9-34(26-32)76-23-22-75-21-20-74-19-18-73-17-15-60-52(71)43(51(70)59-14-12-41(67)68)63-40(66)13-24-88-89-25-16-58-39(65)11-6-5-10-38-42-35(31-87-38)62-55(72)64-42/h7-9,26,33,35-38,42-49,53-54H,5-6,10-25,27-31H2,1-4H3,(H,58,65)(H,59,70)(H,60,71)(H,61,69)(H,63,66)(H,67,68)(H2,62,64,72)/t33?,35?,36?,37?,38?,42?,43?,44-,45+,46?,47?,48+,49-,53-,54+.

What are the key properties of 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid?

3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid has a molecular weight of 1316.53 g/mol, XLogP of 0.34, 39 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[2-[2-[2-[2-[3-[[1-[[(1S,2R,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-3-[[(1R,2S,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]propan-2-yl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-2-[3-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethyldisulfanyl]propanoylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 71313989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).