(2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide

C55H97N7O29 — CID 161264956

About (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide

(2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide (PubChem CID 161264956) has the molecular formula C55H97N7O29 and a molecular weight of 1320.40 g/mol. Its IUPAC name is (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide
• PubChem CID: 161264956
• Molecular Formula: C55H97N7O29
• Molecular Weight: 1320.40 g/mol
• Exact Mass: 1319.63
• IUPAC Name: (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide
• SMILES: C=C(O)[C@H](CCCCNC(=O)COCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)COCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C55H97N7O29/c1-31(66)35(9-5-7-11-56-40(70)28-83-16-13-80-19-22-86-53-43(58-32(2)67)49(76)46(73)37(25-63)89-53)62-52(79)36(61-42(72)30-85-18-15-82-21-24-88-55-45(60-34(4)69)51(78)48(75)39(27-65)91-55)10-6-8-12-57-41(71)29-84-17-14-81-20-23-87-54-44(59-33(3)68)50(77)47(74)38(26-64)90-54/h35-39,43-51,53-55,63-66,73-78H,1,5-30H2,2-4H3,(H,56,70)(H,57,71)(H,58,67)(H,59,68)(H,60,69)(H,61,72)(H,62,79)/t35-,36-,37+,38+,39+,43+,44+,45+,46-,47-,48-,49+,50+,51+,53+,54+,55+/m0/s1
• InChIKey: VDBBRALOTDVKQR-WCCJPXNHSA-N
• XLogP: -8.42
• TPSA: 516.76 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 47
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.40
LogP ≤ 5	-8.42
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide?

The IUPAC name of (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide (CID 161264956) is (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide?

The canonical SMILES for (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide is C=C(O)[C@H](CCCCNC(=O)COCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)COCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide?

The InChIKey is VDBBRALOTDVKQR-WCCJPXNHSA-N. The full InChI is InChI=1S/C55H97N7O29/c1-31(66)35(9-5-7-11-56-40(70)28-83-16-13-80-19-22-86-53-43(58-32(2)67)49(76)46(73)37(25-63)89-53)62-52(79)36(61-42(72)30-85-18-15-82-21-24-88-55-45(60-34(4)69)51(78)48(75)39(27-65)91-55)10-6-8-12-57-41(71)29-84-17-14-81-20-23-87-54-44(59-33(3)68)50(77)47(74)38(26-64)90-54/h35-39,43-51,53-55,63-66,73-78H,1,5-30H2,2-4H3,(H,56,70)(H,57,71)(H,58,67)(H,59,68)(H,60,69)(H,61,72)(H,62,79)/t35-,36-,37+,38+,39+,43+,44+,45+,46-,47-,48-,49+,50+,51+,53+,54+,55+/m0/s1.

What are the key properties of (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide?

(2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide has a molecular weight of 1320.40 g/mol, XLogP of -8.42, 47 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide is sourced from PubChem (CID 161264956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).