4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid

C50H81N7O30S — CID 91505378

About 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid

4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid (PubChem CID 91505378) has the molecular formula C50H81N7O30S and a molecular weight of 1292.28 g/mol. Its IUPAC name is 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid
• PubChem CID: 91505378
• Molecular Formula: C50H81N7O30S
• Molecular Weight: 1292.28 g/mol
• Exact Mass: 1291.47
• IUPAC Name: 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid
• SMILES: CC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](NC(=O)CC(NC(=O)CCCCC3SCC4NC(=O)NC43)C(=O)O)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3NC(C)=O)C2O)[C@@H]1O
• InChI: InChI=1S/C50H81N7O30S/c1-15(63)51-29-36(72)40(23(12-61)79-44(29)56-27(67)8-18(45(76)77)54-26(66)7-5-4-6-25-28-19(14-88-25)55-50(78)57-28)84-47-31(53-17(3)65)37(73)41(24(13-62)83-47)85-48-39(75)42(34(70)22(11-60)81-48)86-49-43(38(74)33(69)21(10-59)82-49)87-46-30(52-16(2)64)35(71)32(68)20(9-58)80-46/h18-25,28-44,46-49,58-62,68-75H,4-14H2,1-3H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,56,67)(H,76,77)(H2,55,57,78)/t18?,19?,20?,21?,22?,23?,24?,25?,28?,29?,30-,31?,32+,33+,34+,35?,36+,37+,38?,39?,40+,41+,42-,43?,44+,46-,47-,48-,49+/m0/s1
• InChIKey: DWCIFPOVYUIDRC-NTJBLFIQSA-N
• XLogP: -11.68
• TPSA: 569.99 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.28
LogP ≤ 5	-11.68
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

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 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The IUPAC name of 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid (CID 91505378) is 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid.

What is the SMILES notation for 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The canonical SMILES for 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid is CC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](NC(=O)CC(NC(=O)CCCCC3SCC4NC(=O)NC43)C(=O)O)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3NC(C)=O)C2O)[C@@H]1O.

What is the InChIKey of 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The InChIKey is DWCIFPOVYUIDRC-NTJBLFIQSA-N. The full InChI is InChI=1S/C50H81N7O30S/c1-15(63)51-29-36(72)40(23(12-61)79-44(29)56-27(67)8-18(45(76)77)54-26(66)7-5-4-6-25-28-19(14-88-25)55-50(78)57-28)84-47-31(53-17(3)65)37(73)41(24(13-62)83-47)85-48-39(75)42(34(70)22(11-60)81-48)86-49-43(38(74)33(69)21(10-59)82-49)87-46-30(52-16(2)64)35(71)32(68)20(9-58)80-46/h18-25,28-44,46-49,58-62,68-75H,4-14H2,1-3H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,56,67)(H,76,77)(H2,55,57,78)/t18?,19?,20?,21?,22?,23?,24?,25?,28?,29?,30-,31?,32+,33+,34+,35?,36+,37+,38?,39?,40+,41+,42-,43?,44+,46-,47-,48-,49+/m0/s1.

What are the key properties of 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid has a molecular weight of 1292.28 g/mol, XLogP of -11.68, 26 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 91505378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).