(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C39H65N8O24P — CID 11829172

About (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 11829172) has the molecular formula C39H65N8O24P and a molecular weight of 1060.95 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 11829172
• Molecular Formula: C39H65N8O24P
• Molecular Weight: 1060.95 g/mol
• Exact Mass: 1060.38
• IUPAC Name: (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: CC(=O)NC1[C@H](OC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)COP(=O)(O)O)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C39H65N8O24P/c1-15(50)25(45-33(58)22-7-4-8-46(22)35(60)18(40)12-69-72(64,65)66)34(59)43-19(13-67-38-26(41-16(2)51)30(55)28(53)23(10-48)70-38)36(61)47-9-5-6-21(47)32(57)44-20(37(62)63)14-68-39-27(42-17(3)52)31(56)29(54)24(11-49)71-39/h15,18-31,38-39,48-50,53-56H,4-14,40H2,1-3H3,(H,41,51)(H,42,52)(H,43,59)(H,44,57)(H,45,58)(H,62,63)(H2,64,65,66)/t15-,18+,19+,20+,21+,22+,23-,24-,25+,26?,27-,28-,29-,30-,31-,38-,39-/m1/s1
• InChIKey: DMDBSQLIQJXAJU-YQVCGKPHSA-N
• XLogP: -9.75
• TPSA: 494.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.95
LogP ≤ 5	-9.75
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 11829172) is (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(=O)NC1[C@H](OC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)COP(=O)(O)O)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is DMDBSQLIQJXAJU-YQVCGKPHSA-N. The full InChI is InChI=1S/C39H65N8O24P/c1-15(50)25(45-33(58)22-7-4-8-46(22)35(60)18(40)12-69-72(64,65)66)34(59)43-19(13-67-38-26(41-16(2)51)30(55)28(53)23(10-48)70-38)36(61)47-9-5-6-21(47)32(57)44-20(37(62)63)14-68-39-27(42-17(3)52)31(56)29(54)24(11-49)71-39/h15,18-31,38-39,48-50,53-56H,4-14,40H2,1-3H3,(H,41,51)(H,42,52)(H,43,59)(H,44,57)(H,45,58)(H,62,63)(H2,64,65,66)/t15-,18+,19+,20+,21+,22+,23-,24-,25+,26?,27-,28-,29-,30-,31-,38-,39-/m1/s1.

What are the key properties of (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 1060.95 g/mol, XLogP of -9.75, 23 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-amino-3-phosphonooxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11829172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).