2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid

C42H72N4O26S2 — CID 10820044

About 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid

2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid (PubChem CID 10820044) has the molecular formula C42H72N4O26S2 and a molecular weight of 1113.17 g/mol. Its IUPAC name is 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid
• PubChem CID: 10820044
• Molecular Formula: C42H72N4O26S2
• Molecular Weight: 1113.17 g/mol
• Exact Mass: 1112.39
• IUPAC Name: 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid
• SMILES: CC(=O)N[C@H]1[C@@H](OCCCSCCC(=O)NC(NC(=O)CCSCCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H72N4O26S2/c1-17(51)43-25-35(71-41-33(61)31(59)27(55)19(13-47)69-41)29(57)21(15-49)67-39(25)65-7-3-9-73-11-5-23(53)45-37(38(63)64)46-24(54)6-12-74-10-4-8-66-40-26(44-18(2)52)36(30(58)22(16-50)68-40)72-42-34(62)32(60)28(56)20(14-48)70-42/h19-22,25-37,39-42,47-50,55-62H,3-16H2,1-2H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)(H,63,64)/t19-,20-,21-,22-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,39+,40+,41+,42+/m1/s1
• InChIKey: LPGHUWJKUWZMLG-WNQISASJSA-N
• XLogP: -8.77
• TPSA: 470.30 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.17
LogP ≤ 5	-8.77
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid?

The IUPAC name of 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid (CID 10820044) is 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid.

What is the SMILES notation for 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid?

The canonical SMILES for 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid is CC(=O)N[C@H]1[C@@H](OCCCSCCC(=O)NC(NC(=O)CCSCCCO[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid?

The InChIKey is LPGHUWJKUWZMLG-WNQISASJSA-N. The full InChI is InChI=1S/C42H72N4O26S2/c1-17(51)43-25-35(71-41-33(61)31(59)27(55)19(13-47)69-41)29(57)21(15-49)67-39(25)65-7-3-9-73-11-5-23(53)45-37(38(63)64)46-24(54)6-12-74-10-4-8-66-40-26(44-18(2)52)36(30(58)22(16-50)68-40)72-42-34(62)32(60)28(56)20(14-48)70-42/h19-22,25-37,39-42,47-50,55-62H,3-16H2,1-2H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)(H,63,64)/t19-,20-,21-,22-,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,39+,40+,41+,42+/m1/s1.

What are the key properties of 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid?

2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid has a molecular weight of 1113.17 g/mol, XLogP of -8.77, 29 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propanoylamino]acetic acid is sourced from PubChem (CID 10820044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).