(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid

C59H106N6O31 — CID 126648153

About (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid

(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 126648153) has the molecular formula C59H106N6O31 and a molecular weight of 1395.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• PubChem CID: 126648153
• Molecular Formula: C59H106N6O31
• Molecular Weight: 1395.51 g/mol
• Exact Mass: 1394.69
• IUPAC Name: (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)C[C@H]1OCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)C(=O)O
• InChI: InChI=1S/C59H106N6O31/c1-37(69)62-50-43(29-39(31-66)52(75)55(50)78)92-26-23-86-14-11-83-17-20-89-34-46(72)60-9-5-3-7-40(64-48(74)36-91-22-19-85-13-16-88-25-28-94-59-51(63-38(2)70)56(79)54(77)45(33-68)96-59)57(80)65-41(58(81)82)8-4-6-10-61-47(73)35-90-21-18-84-12-15-87-24-27-93-49-30-42(71)53(76)44(32-67)95-49/h39-45,49-56,59,66-68,71,75-79H,3-36H2,1-2H3,(H,60,72)(H,61,73)(H,62,69)(H,63,70)(H,64,74)(H,65,80)(H,81,82)/t39-,40+,41+,42-,43-,44-,45-,49-,50+,51-,52+,53-,54+,55-,56-,59-/m1/s1
• InChIKey: AFCPFKHIYJYELD-XCAMVOCZSA-N
• XLogP: -7.81
• TPSA: 523.19 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 55
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.51
LogP ≤ 5	-7.81
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 126648153) is (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)C[C@H]1OCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The InChIKey is AFCPFKHIYJYELD-XCAMVOCZSA-N. The full InChI is InChI=1S/C59H106N6O31/c1-37(69)62-50-43(29-39(31-66)52(75)55(50)78)92-26-23-86-14-11-83-17-20-89-34-46(72)60-9-5-3-7-40(64-48(74)36-91-22-19-85-13-16-88-25-28-94-59-51(63-38(2)70)56(79)54(77)45(33-68)96-59)57(80)65-41(58(81)82)8-4-6-10-61-47(73)35-90-21-18-84-12-15-87-24-27-93-49-30-42(71)53(76)44(32-67)95-49/h39-45,49-56,59,66-68,71,75-79H,3-36H2,1-2H3,(H,60,72)(H,61,73)(H,62,69)(H,63,70)(H,64,74)(H,65,80)(H,81,82)/t39-,40+,41+,42-,43-,44-,45-,49-,50+,51-,52+,53-,54+,55-,56-,59-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 1395.51 g/mol, XLogP of -7.81, 55 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(1R,2R,3R,4S,5R)-2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 126648153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).