4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid

C53H93N3O25S4 — CID 170942676

About 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid

4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid (PubChem CID 170942676) has the molecular formula C53H93N3O25S4 and a molecular weight of 1300.59 g/mol. Its IUPAC name is 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid
• PubChem CID: 170942676
• Molecular Formula: C53H93N3O25S4
• Molecular Weight: 1300.59 g/mol
• Exact Mass: 1299.50
• IUPAC Name: 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid
• SMILES: CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3CCCCSCCNC(=O)CS[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)[C@H]2CCCCSCCNC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]1CCCCSCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C53H93N3O25S4/c1-75-50-29(8-2-5-18-82-21-15-54-36(59)11-13-39(62)63)41(66)46(71)34(79-50)26-77-52-31(10-4-7-19-83-22-16-55-37(60)12-14-40(64)65)43(68)47(72)35(80-52)27-76-51-30(42(67)44(69)32(24-57)78-51)9-3-6-20-84-23-17-56-38(61)28-85-53-49(74)48(73)45(70)33(25-58)81-53/h29-35,41-53,57-58,66-74H,2-28H2,1H3,(H,54,59)(H,55,60)(H,56,61)(H,62,63)(H,64,65)/t29-,30-,31-,32-,33?,34-,35-,41-,42-,43-,44-,45-,46-,47-,48+,49?,50+,51+,52+,53-/m1/s1
• InChIKey: ZNIYVVOSOPLRLI-GEQDSADTSA-N
• XLogP: -2.83
• TPSA: 449.04 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.59
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid (CID 170942676) is 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid is CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3CCCCSCCNC(=O)CS[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)[C@H]2CCCCSCCNC(=O)CCC(=O)O)[C@@H](O)[C@H](O)[C@H]1CCCCSCCNC(=O)CCC(=O)O.

What is the InChIKey of 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid?

The InChIKey is ZNIYVVOSOPLRLI-GEQDSADTSA-N. The full InChI is InChI=1S/C53H93N3O25S4/c1-75-50-29(8-2-5-18-82-21-15-54-36(59)11-13-39(62)63)41(66)46(71)34(79-50)26-77-52-31(10-4-7-19-83-22-16-55-37(60)12-14-40(64)65)43(68)47(72)35(80-52)27-76-51-30(42(67)44(69)32(24-57)78-51)9-3-6-20-84-23-17-56-38(61)28-85-53-49(74)48(73)45(70)33(25-58)81-53/h29-35,41-53,57-58,66-74H,2-28H2,1H3,(H,54,59)(H,55,60)(H,56,61)(H,62,63)(H,64,65)/t29-,30-,31-,32-,33?,34-,35-,41-,42-,43-,44-,45-,46-,47-,48+,49?,50+,51+,52+,53-/m1/s1.

What are the key properties of 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid?

4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 1300.59 g/mol, XLogP of -2.83, 42 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3-[4-[2-(3-carboxypropanoylamino)ethylsulfanyl]butyl]-6-[[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]butylsulfanyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 170942676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).