[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

C27H46N4O15S — CID 51030837

About [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate (PubChem CID 51030837) has the molecular formula C27H46N4O15S and a molecular weight of 698.74 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
• PubChem CID: 51030837
• Molecular Formula: C27H46N4O15S
• Molecular Weight: 698.74 g/mol
• Exact Mass: 698.27
• IUPAC Name: [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
• SMILES: NC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](OCCOCCNC(=O)CCCC[C@H]3SC[C@@H]4NC(=O)N[C@@H]43)O[C@@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H]1O
• InChI: InChI=1S/C27H46N4O15S/c28-26(39)46-22-19(36)14(10-33)43-24(21(22)38)45-23-20(37)18(35)13(9-32)44-25(23)42-8-7-41-6-5-29-16(34)4-2-1-3-15-17-12(11-47-15)30-27(40)31-17/h12-15,17-25,32-33,35-38H,1-11H2,(H2,28,39)(H,29,34)(H2,30,31,40)/t12-,13-,14+,15+,17-,18+,19-,20-,21-,22-,23-,24+,25+/m0/s1
• InChIKey: DFYSAZQJIJTJPM-ODBBOUTASA-N
• XLogP: -4.41
• TPSA: 290.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	10
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate?

The IUPAC name of [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate (CID 51030837) is [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate.

What is the SMILES notation for [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate?

The canonical SMILES for [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate is NC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](OCCOCCNC(=O)CCCC[C@H]3SC[C@@H]4NC(=O)N[C@@H]43)O[C@@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate?

The InChIKey is DFYSAZQJIJTJPM-ODBBOUTASA-N. The full InChI is InChI=1S/C27H46N4O15S/c28-26(39)46-22-19(36)14(10-33)43-24(21(22)38)45-23-20(37)18(35)13(9-32)44-25(23)42-8-7-41-6-5-29-16(34)4-2-1-3-15-17-12(11-47-15)30-27(40)31-17/h12-15,17-25,32-33,35-38H,1-11H2,(H2,28,39)(H,29,34)(H2,30,31,40)/t12-,13-,14+,15+,17-,18+,19-,20-,21-,22-,23-,24+,25+/m0/s1.

What are the key properties of [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate?

[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate has a molecular weight of 698.74 g/mol, XLogP of -4.41, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate is sourced from PubChem (CID 51030837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).