[6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid

C77H129N15O34 — CID 118510988

About [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid

[6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 118510988) has the molecular formula C77H129N15O34 and a molecular weight of 1808.95 g/mol. Its IUPAC name is [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid
• PubChem CID: 118510988
• Molecular Formula: C77H129N15O34
• Molecular Weight: 1808.95 g/mol
• Exact Mass: 1807.88
• IUPAC Name: [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid
• SMILES: CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)NC(=O)CCCCCNC(=O)CCCCCNC(=O)O)nn3)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C77H129N15O34/c1-53(93)80-61-64(98)67(101)75(50-121-70(61)124-75)47-115-35-32-112-29-26-109-23-20-106-17-14-90-38-56(84-87-90)41-118-44-74(83-60(97)11-7-5-8-12-78-59(96)10-6-4-9-13-79-73(104)105,45-119-42-57-39-91(88-85-57)15-18-107-21-24-110-27-30-113-33-36-116-48-76-51-122-71(125-76)62(81-54(2)94)65(99)68(76)102)46-120-43-58-40-92(89-86-58)16-19-108-22-25-111-28-31-114-34-37-117-49-77-52-123-72(126-77)63(82-55(3)95)66(100)69(77)103/h38-40,61-72,79,98-103H,4-37,41-52H2,1-3H3,(H,78,96)(H,80,93)(H,81,94)(H,82,95)(H,83,97)(H,104,105)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,75+,76+,77+/m1/s1
• InChIKey: IWQDRZXTRNVNEM-YVAKAVJQSA-N
• XLogP: -5.97
• TPSA: 602.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 42
• Rotatable Bonds: 70
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.95
LogP ≤ 5	-5.97
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid?

The IUPAC name of [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid (CID 118510988) is [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid.

What is the SMILES notation for [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid?

The canonical SMILES for [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid is CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)NC(=O)CCCCCNC(=O)CCCCCNC(=O)O)nn3)(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid?

The InChIKey is IWQDRZXTRNVNEM-YVAKAVJQSA-N. The full InChI is InChI=1S/C77H129N15O34/c1-53(93)80-61-64(98)67(101)75(50-121-70(61)124-75)47-115-35-32-112-29-26-109-23-20-106-17-14-90-38-56(84-87-90)41-118-44-74(83-60(97)11-7-5-8-12-78-59(96)10-6-4-9-13-79-73(104)105,45-119-42-57-39-91(88-85-57)15-18-107-21-24-110-27-30-113-33-36-116-48-76-51-122-71(125-76)62(81-54(2)94)65(99)68(76)102)46-120-43-58-40-92(89-86-58)16-19-108-22-25-111-28-31-114-34-37-117-49-77-52-123-72(126-77)63(82-55(3)95)66(100)69(77)103/h38-40,61-72,79,98-103H,4-37,41-52H2,1-3H3,(H,78,96)(H,80,93)(H,81,94)(H,82,95)(H,83,97)(H,104,105)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,75+,76+,77+/m1/s1.

What are the key properties of [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid?

[6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 1808.95 g/mol, XLogP of -5.97, 70 rotatable bonds, 13 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 118510988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).