(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide

C54H91N13O28 — CID 156595594

About (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide (PubChem CID 156595594) has the molecular formula C54H91N13O28 and a molecular weight of 1370.38 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide
• PubChem CID: 156595594
• Molecular Formula: C54H91N13O28
• Molecular Weight: 1370.38 g/mol
• Exact Mass: 1369.61
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide
• SMILES: CC(=O)N[C@@H](CCCCn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)C(=O)NCC(=O)N[C@@H](CCCCn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C54H91N13O28/c1-24(72)59-28(9-3-6-12-66-16-25(62-64-66)22-88-53-46(42(81)38(77)32(20-70)92-53)94-51-44(83)40(79)36(75)30(18-68)90-51)49(86)57-15-35(74)61-29(50(87)58-14-34(73)60-27(48(56)85)8-2-5-11-55)10-4-7-13-67-17-26(63-65-67)23-89-54-47(43(82)39(78)33(21-71)93-54)95-52-45(84)41(80)37(76)31(19-69)91-52/h16-17,27-33,36-47,51-54,68-71,75-84H,2-15,18-23,55H2,1H3,(H2,56,85)(H,57,86)(H,58,87)(H,59,72)(H,60,73)(H,61,74)/t27-,28-,29-,30+,31+,32+,33+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45-,46-,47-,51+,52+,53-,54-/m0/s1
• InChIKey: LWYSGPXBVDIZMC-GJVCXVPUSA-N
• XLogP: -12.49
• TPSA: 633.09 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 35
• Rotatable Bonds: 38
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.38
LogP ≤ 5	-12.49
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide (CID 156595594) is (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide is CC(=O)N[C@@H](CCCCn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)C(=O)NCC(=O)N[C@@H](CCCCn1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide?

The InChIKey is LWYSGPXBVDIZMC-GJVCXVPUSA-N. The full InChI is InChI=1S/C54H91N13O28/c1-24(72)59-28(9-3-6-12-66-16-25(62-64-66)22-88-53-46(42(81)38(77)32(20-70)92-53)94-51-44(83)40(79)36(75)30(18-68)90-51)49(86)57-15-35(74)61-29(50(87)58-14-34(73)60-27(48(56)85)8-2-5-11-55)10-4-7-13-67-17-26(63-65-67)23-89-54-47(43(82)39(78)33(21-71)93-54)95-52-45(84)41(80)37(76)31(19-69)91-52/h16-17,27-33,36-47,51-54,68-71,75-84H,2-15,18-23,55H2,1H3,(H2,56,85)(H,57,86)(H,58,87)(H,59,72)(H,60,73)(H,61,74)/t27-,28-,29-,30+,31+,32+,33+,36+,37+,38+,39+,40-,41-,42-,43-,44-,45-,46-,47-,51+,52+,53-,54-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide?

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide has a molecular weight of 1370.38 g/mol, XLogP of -12.49, 38 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-[4-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]acetyl]amino]-6-aminohexanamide is sourced from PubChem (CID 156595594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).