benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate

C52H63N5O14 — CID 10819768

About benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate

benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate (PubChem CID 10819768) has the molecular formula C52H63N5O14 and a molecular weight of 982.10 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate
• PubChem CID: 10819768
• Molecular Formula: C52H63N5O14
• Molecular Weight: 982.10 g/mol
• Exact Mass: 981.44
• IUPAC Name: benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)N[C@H](COCc2ccccc2)C(=O)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C52H63N5O14/c1-33(59)55-46-48(63)47(62)43(28-58)71-51(46)68-25-15-3-2-14-24-53-44(60)26-41(57-52(66)70-31-40-38-22-12-10-20-36(38)37-21-11-13-23-39(37)40)49(64)54-27-45(61)56-42(32-67-29-34-16-6-4-7-17-34)50(65)69-30-35-18-8-5-9-19-35/h4-13,16-23,40-43,46-48,51,58,62-63H,2-3,14-15,24-32H2,1H3,(H,53,60)(H,54,64)(H,55,59)(H,56,61)(H,57,66)/t41-,42+,43+,46+,47+,48+,51+/m0/s1
• InChIKey: GWQMDKMQZXVMLX-RIHPZTGZSA-N
• XLogP: 2.48
• TPSA: 269.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.10
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate?

The IUPAC name of benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate (CID 10819768) is benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate.

What is the SMILES notation for benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate?

The canonical SMILES for benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate is CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)N[C@H](COCc2ccccc2)C(=O)OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate?

The InChIKey is GWQMDKMQZXVMLX-RIHPZTGZSA-N. The full InChI is InChI=1S/C52H63N5O14/c1-33(59)55-46-48(63)47(62)43(28-58)71-51(46)68-25-15-3-2-14-24-53-44(60)26-41(57-52(66)70-31-40-38-22-12-10-20-36(38)37-21-11-13-23-39(37)40)49(64)54-27-45(61)56-42(32-67-29-34-16-6-4-7-17-34)50(65)69-30-35-18-8-5-9-19-35/h4-13,16-23,40-43,46-48,51,58,62-63H,2-3,14-15,24-32H2,1H3,(H,53,60)(H,54,64)(H,55,59)(H,56,61)(H,57,66)/t41-,42+,43+,46+,47+,48+,51+/m0/s1.

What are the key properties of benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate?

benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate has a molecular weight of 982.10 g/mol, XLogP of 2.48, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 10819768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).