(2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium

C41H76N4O18Y — CID 165022813

About (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium

(2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium (PubChem CID 165022813) has the molecular formula C41H76N4O18Y and a molecular weight of 1001.97 g/mol. Its IUPAC name is (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium.

Molecular Properties

• Compound Name: (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium
• PubChem CID: 165022813
• Molecular Formula: C41H76N4O18Y
• Molecular Weight: 1001.97 g/mol
• Exact Mass: 1001.42
• IUPAC Name: (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium
• SMILES: COC[C@@H]1C[C@@H](OC)CN1C(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCOC(O)C(O)C(O)C(O)CCO)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O.[Y]
• InChI: InChI=1S/C41H76N4O18.Y/c1-59-25-26-22-27(60-2)23-45(26)33(51)15-4-3-8-18-43-39(57)28(44-32(50)14-7-11-21-62-41-38(56)36(54)35(53)30(24-47)63-41)12-5-9-17-42-31(49)13-6-10-20-61-40(58)37(55)34(52)29(48)16-19-46;/h26-30,34-38,40-41,46-48,52-56,58H,3-25H2,1-2H3,(H,42,49)(H,43,57)(H,44,50);/t26-,27+,28-,29?,30?,34?,35?,36?,37?,38?,40?,41?;/m0./s1
• InChIKey: LKVWZKQOSBHXTC-PYYKDAOMSA-N
• XLogP: -3.35
• TPSA: 335.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.97
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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 (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium?

The IUPAC name of (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium (CID 165022813) is (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium.

What is the SMILES notation for (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium?

The canonical SMILES for (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium is COC[C@@H]1C[C@@H](OC)CN1C(=O)CCCCCNC(=O)[C@H](CCCCNC(=O)CCCCOC(O)C(O)C(O)C(O)CCO)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O.[Y].

What is the InChIKey of (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium?

The InChIKey is LKVWZKQOSBHXTC-PYYKDAOMSA-N. The full InChI is InChI=1S/C41H76N4O18.Y/c1-59-25-26-22-27(60-2)23-45(26)33(51)15-4-3-8-18-43-39(57)28(44-32(50)14-7-11-21-62-41-38(56)36(54)35(53)30(24-47)63-41)12-5-9-17-42-31(49)13-6-10-20-61-40(58)37(55)34(52)29(48)16-19-46;/h26-30,34-38,40-41,46-48,52-56,58H,3-25H2,1-2H3,(H,42,49)(H,43,57)(H,44,50);/t26-,27+,28-,29?,30?,34?,35?,36?,37?,38?,40?,41?;/m0./s1.

What are the key properties of (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium?

(2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium has a molecular weight of 1001.97 g/mol, XLogP of -3.35, 34 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-6-[5-(1,2,3,4,6-pentahydroxyhexoxy)pentanoylamino]-2-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium is sourced from PubChem (CID 165022813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).