4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide

C71H120N14O28 — CID 118510845

About 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide

4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide (PubChem CID 118510845) has the molecular formula C71H120N14O28 and a molecular weight of 1617.81 g/mol. Its IUPAC name is 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide
• PubChem CID: 118510845
• Molecular Formula: C71H120N14O28
• Molecular Weight: 1617.81 g/mol
• Exact Mass: 1616.84
• IUPAC Name: 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide
• SMILES: CC(=O)N[C@H]1[C@H]2OC[C@](Cn3cc(COCCCOCCCOCCCOCC(COCCCOCCCOCCCOCc4cn(C[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)(COCCCOCCCOCCCOCc4cn(C[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)NC(=O)CCCN)nn3)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C71H120N14O28/c1-49(86)73-56-59(90)62(93)69(46-108-65(56)111-69)40-83-34-52(77-80-83)37-102-28-8-22-96-16-5-19-99-25-11-31-105-43-68(76-55(89)14-4-15-72,44-106-32-12-26-100-20-6-17-97-23-9-29-103-38-53-35-84(81-78-53)41-70-47-109-66(112-70)57(74-50(2)87)60(91)63(70)94)45-107-33-13-27-101-21-7-18-98-24-10-30-104-39-54-36-85(82-79-54)42-71-48-110-67(113-71)58(75-51(3)88)61(92)64(71)95/h34-36,56-67,90-95H,4-33,37-48,72H2,1-3H3,(H,73,86)(H,74,87)(H,75,88)(H,76,89)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,69+,70+,71+/m1/s1
• InChIKey: CKXLCSLTMYITLE-FIVGWINISA-N
• XLogP: -4.28
• TPSA: 522.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 61
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.81
LogP ≤ 5	-4.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide?

The IUPAC name of 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide (CID 118510845) is 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide.

What is the SMILES notation for 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide?

The canonical SMILES for 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide is CC(=O)N[C@H]1[C@H]2OC[C@](Cn3cc(COCCCOCCCOCCCOCC(COCCCOCCCOCCCOCc4cn(C[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)(COCCCOCCCOCCCOCc4cn(C[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)NC(=O)CCCN)nn3)(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide?

The InChIKey is CKXLCSLTMYITLE-FIVGWINISA-N. The full InChI is InChI=1S/C71H120N14O28/c1-49(86)73-56-59(90)62(93)69(46-108-65(56)111-69)40-83-34-52(77-80-83)37-102-28-8-22-96-16-5-19-99-25-11-31-105-43-68(76-55(89)14-4-15-72,44-106-32-12-26-100-20-6-17-97-23-9-29-103-38-53-35-84(81-78-53)41-70-47-109-66(112-70)57(74-50(2)87)60(91)63(70)94)45-107-33-13-27-101-21-7-18-98-24-10-30-104-39-54-36-85(82-79-54)42-71-48-110-67(113-71)58(75-51(3)88)61(92)64(71)95/h34-36,56-67,90-95H,4-33,37-48,72H2,1-3H3,(H,73,86)(H,74,87)(H,75,88)(H,76,89)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67+,69+,70+,71+/m1/s1.

What are the key properties of 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide?

4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide has a molecular weight of 1617.81 g/mol, XLogP of -4.28, 61 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[1,3-bis[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxy]-2-[3-[3-[3-[[1-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl]triazol-4-yl]methoxy]propoxy]propoxy]propoxymethyl]propan-2-yl]butanamide is sourced from PubChem (CID 118510845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).