benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate

C47H53N5O18 — CID 164717568

About benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate

benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 164717568) has the molecular formula C47H53N5O18 and a molecular weight of 975.96 g/mol. Its IUPAC name is benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 164717568
• Molecular Formula: C47H53N5O18
• Molecular Weight: 975.96 g/mol
• Exact Mass: 975.34
• IUPAC Name: benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C47H53N5O18/c1-26(53)63-25-37-42(67-27(2)54)43(68-28(3)55)44(69-29(4)56)46(70-37)65-24-36(52-47(62)66-23-35-33-16-10-8-14-31(33)32-15-9-11-17-34(32)35)45(61)51-20-40(59)49-18-38(57)48-19-39(58)50-21-41(60)64-22-30-12-6-5-7-13-30/h5-17,35-37,42-44,46H,18-25H2,1-4H3,(H,48,57)(H,49,59)(H,50,58)(H,51,61)(H,52,62)/t36-,37+,42+,43-,44+,46+/m0/s1
• InChIKey: GEQCILSWGJUBMK-AGXGNQMCSA-N
• XLogP: 0.20
• TPSA: 304.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.96
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate (CID 164717568) is benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate is CC(=O)OC[C@H]1O[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate?

The InChIKey is GEQCILSWGJUBMK-AGXGNQMCSA-N. The full InChI is InChI=1S/C47H53N5O18/c1-26(53)63-25-37-42(67-27(2)54)43(68-28(3)55)44(69-29(4)56)46(70-37)65-24-36(52-47(62)66-23-35-33-16-10-8-14-31(33)32-15-9-11-17-34(32)35)45(61)51-20-40(59)49-18-38(57)48-19-39(58)50-21-41(60)64-22-30-12-6-5-7-13-30/h5-17,35-37,42-44,46H,18-25H2,1-4H3,(H,48,57)(H,49,59)(H,50,58)(H,51,61)(H,52,62)/t36-,37+,42+,43-,44+,46+/m0/s1.

What are the key properties of benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate?

benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 975.96 g/mol, XLogP of 0.20, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 164717568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).