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

C71H128N8O35 — CID 126634518

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

4-[3-[[(2S)-6-[[2-[2-[2-[2-[(3R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[[2-[2-[2-[2-[(2R,3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutoxy]-4-methylpentanoic acid (PubChem CID 126634518) has the molecular formula C71H128N8O35 and a molecular weight of 1653.83 g/mol. Its IUPAC name is 4-[3-[[(2S)-6-[[2-[2-[2-[2-[(3R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[[2-[2-[2-[2-[(2R,3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutoxy]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[(2S)-6-[[2-[2-[2-[2-[(3R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[[2-[2-[2-[2-[(2R,3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutoxy]-4-methylpentanoic acid
• PubChem CID: 126634518
• Molecular Formula: C71H128N8O35
• Molecular Weight: 1653.83 g/mol
• Exact Mass: 1652.85
• IUPAC Name: 4-[3-[[(2S)-6-[[2-[2-[2-[2-[(3R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[[2-[2-[2-[2-[(2R,3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutoxy]-4-methylpentanoic acid
• SMILES: CC(=O)N[C@H]1C(OCCOCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCOCCO[C@@H]2OC(CO)C(O)C(O)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOC2OC(CO)[C@H](O)C(O)[C@H]2NC(C)=O)C(=O)NC(C)(C)CCOC(C)(C)CCC(=O)O)OC(CO)C(O)C1O
• InChI: InChI=1S/C71H128N8O35/c1-44(83)74-56-62(94)59(91)49(38-80)112-67(56)108-35-32-102-23-20-99-26-29-105-41-52(86)72-17-10-8-12-47(77-54(88)43-107-31-28-101-22-25-104-34-37-110-69-58(76-46(3)85)64(96)61(93)51(40-82)114-69)65(97)78-48(66(98)79-70(4,5)16-19-111-71(6,7)15-14-55(89)90)13-9-11-18-73-53(87)42-106-30-27-100-21-24-103-33-36-109-68-57(75-45(2)84)63(95)60(92)50(39-81)113-68/h47-51,56-64,67-69,80-82,91-96H,8-43H2,1-7H3,(H,72,86)(H,73,87)(H,74,83)(H,75,84)(H,76,85)(H,77,88)(H,78,97)(H,79,98)(H,89,90)/t47?,48-,49?,50?,51?,56+,57+,58+,59?,60-,61?,62?,63?,64?,67?,68?,69+/m0/s1
• InChIKey: BMNHSDNXZSFTFZ-ROCIRUQPSA-N
• XLogP: -7.50
• TPSA: 599.85 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 64
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.83
LogP ≤ 5	-7.50
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[[(2S)-6-[[2-[2-[2-[2-[(3R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[[2-[2-[2-[2-[(2R,3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutoxy]-4-methylpentanoic acid (CID 126634518) is 4-[3-[[(2S)-6-[[2-[2-[2-[2-[(3R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[[2-[2-[2-[2-[(2R,3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutoxy]-4-methylpentanoic acid.

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

The canonical SMILES for 4-[3-[[(2S)-6-[[2-[2-[2-[2-[(3R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[[2-[2-[2-[2-[(2R,3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutoxy]-4-methylpentanoic acid is CC(=O)N[C@H]1C(OCCOCCOCCOCC(=O)NCCCCC(NC(=O)COCCOCCOCCO[C@@H]2OC(CO)C(O)C(O)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOC2OC(CO)[C@H](O)C(O)[C@H]2NC(C)=O)C(=O)NC(C)(C)CCOC(C)(C)CCC(=O)O)OC(CO)C(O)C1O.

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

The InChIKey is BMNHSDNXZSFTFZ-ROCIRUQPSA-N. The full InChI is InChI=1S/C71H128N8O35/c1-44(83)74-56-62(94)59(91)49(38-80)112-67(56)108-35-32-102-23-20-99-26-29-105-41-52(86)72-17-10-8-12-47(77-54(88)43-107-31-28-101-22-25-104-34-37-110-69-58(76-46(3)85)64(96)61(93)51(40-82)114-69)65(97)78-48(66(98)79-70(4,5)16-19-111-71(6,7)15-14-55(89)90)13-9-11-18-73-53(87)42-106-30-27-100-21-24-103-33-36-109-68-57(75-45(2)84)63(95)60(92)50(39-81)113-68/h47-51,56-64,67-69,80-82,91-96H,8-43H2,1-7H3,(H,72,86)(H,73,87)(H,74,83)(H,75,84)(H,76,85)(H,77,88)(H,78,97)(H,79,98)(H,89,90)/t47?,48-,49?,50?,51?,56+,57+,58+,59?,60-,61?,62?,63?,64?,67?,68?,69+/m0/s1.

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

4-[3-[[(2S)-6-[[2-[2-[2-[2-[(3R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[[2-[2-[2-[2-[(2R,3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutoxy]-4-methylpentanoic acid has a molecular weight of 1653.83 g/mol, XLogP of -7.50, 64 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(2S)-6-[[2-[2-[2-[2-[(3R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[2-[[2-[2-[2-[2-[(2R,3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-6-[[2-[2-[2-[2-[(3R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutoxy]-4-methylpentanoic acid is sourced from PubChem (CID 126634518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).