(2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide

C70H120N18O25S — CID 118244730

About (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide

(2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide (PubChem CID 118244730) has the molecular formula C70H120N18O25S and a molecular weight of 1645.90 g/mol. Its IUPAC name is (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide
• PubChem CID: 118244730
• Molecular Formula: C70H120N18O25S
• Molecular Weight: 1645.90 g/mol
• Exact Mass: 1644.84
• IUPAC Name: (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCn2cc(CN(CCCC[C@@H](C(=O)NCCS)N(Cc3cn(CCCCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)nn3)Cc3cn(CCCCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C70H120N18O25S/c1-42-58(96)59(97)51(38-89)110-67(42)109-28-27-105-26-22-88-37-49(78-82-88)33-84(32-48-36-87(81-77-48)21-11-7-15-25-108-70-57(74-45(4)95)65(103)62(100)54(41-92)113-70)50(66(104)71-17-29-114)16-8-12-18-83(30-46-34-85(79-75-46)19-9-5-13-23-106-68-55(72-43(2)93)63(101)60(98)52(39-90)111-68)31-47-35-86(80-76-47)20-10-6-14-24-107-69-56(73-44(3)94)64(102)61(99)53(40-91)112-69/h34-37,42,50-65,67-70,89-92,96-103,114H,5-33,38-41H2,1-4H3,(H,71,104)(H,72,93)(H,73,94)(H,74,95)/t42-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,67-,68-,69-,70-/m1/s1
• InChIKey: QJYYVYIQFPTPBY-LNQFOXOMSA-N
• XLogP: -6.16
• TPSA: 571.55 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 40
• Rotatable Bonds: 52
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.90
LogP ≤ 5	-6.16
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide?

The IUPAC name of (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide (CID 118244730) is (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide.

What is the SMILES notation for (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide?

The canonical SMILES for (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide is CC(=O)N[C@H]1[C@H](OCCCCCn2cc(CN(CCCC[C@@H](C(=O)NCCS)N(Cc3cn(CCCCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)nn3)Cc3cn(CCCCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide?

The InChIKey is QJYYVYIQFPTPBY-LNQFOXOMSA-N. The full InChI is InChI=1S/C70H120N18O25S/c1-42-58(96)59(97)51(38-89)110-67(42)109-28-27-105-26-22-88-37-49(78-82-88)33-84(32-48-36-87(81-77-48)21-11-7-15-25-108-70-57(74-45(4)95)65(103)62(100)54(41-92)113-70)50(66(104)71-17-29-114)16-8-12-18-83(30-46-34-85(79-75-46)19-9-5-13-23-106-68-55(72-43(2)93)63(101)60(98)52(39-90)111-68)31-47-35-86(80-76-47)20-10-6-14-24-107-69-56(73-44(3)94)64(102)61(99)53(40-91)112-69/h34-37,42,50-65,67-70,89-92,96-103,114H,5-33,38-41H2,1-4H3,(H,71,104)(H,72,93)(H,73,94)(H,74,95)/t42-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,67-,68-,69-,70-/m1/s1.

What are the key properties of (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide?

(2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide has a molecular weight of 1645.90 g/mol, XLogP of -6.16, 52 rotatable bonds, 17 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide is sourced from PubChem (CID 118244730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).