[(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C40H64N6O20 — CID 101243817

About [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 101243817) has the molecular formula C40H64N6O20 and a molecular weight of 948.97 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 101243817
• Molecular Formula: C40H64N6O20
• Molecular Weight: 948.97 g/mol
• Exact Mass: 948.42
• IUPAC Name: [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@@H](OCCNC(=O)CN(CCCCN)CC(=O)NCCO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C40H64N6O20/c1-21(47)44-33-37(63-27(7)53)35(61-25(5)51)29(19-59-23(3)49)65-39(33)57-15-12-42-31(55)17-46(14-10-9-11-41)18-32(56)43-13-16-58-40-34(45-22(2)48)38(64-28(8)54)36(62-26(6)52)30(66-40)20-60-24(4)50/h29-30,33-40H,9-20,41H2,1-8H3,(H,42,55)(H,43,56)(H,44,47)(H,45,48)/t29-,30-,33-,34-,35+,36+,37-,38-,39+,40+/m1/s1
• InChIKey: SISGYSCNAQLSIP-KDWZDBTRSA-N
• XLogP: -3.39
• TPSA: 340.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.97
LogP ≤ 5	-3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 101243817) is [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OCCNC(=O)CN(CCCCN)CC(=O)NCCO[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is SISGYSCNAQLSIP-KDWZDBTRSA-N. The full InChI is InChI=1S/C40H64N6O20/c1-21(47)44-33-37(63-27(7)53)35(61-25(5)51)29(19-59-23(3)49)65-39(33)57-15-12-42-31(55)17-46(14-10-9-11-41)18-32(56)43-13-16-58-40-34(45-22(2)48)38(64-28(8)54)36(62-26(6)52)30(66-40)20-60-24(4)50/h29-30,33-40H,9-20,41H2,1-8H3,(H,42,55)(H,43,56)(H,44,47)(H,45,48)/t29-,30-,33-,34-,35+,36+,37-,38-,39+,40+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 948.97 g/mol, XLogP of -3.39, 26 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-5-acetamido-6-[2-[[2-[[2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylamino]-2-oxoethyl]-(4-aminobutyl)amino]acetyl]amino]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101243817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).