methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate

C40H49N3O14 — CID 15858182

IUPACmethyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(CCC/C=C/CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H49N3O14/c1-24(44)42-36-38(56-27(4)47)37(55-26(3)46)33(23-53-25(2)45)57-39(36)52-19-13-7-6-12-18-43(21-34(48)41-20-35(49)51-5)40(50)54-22-32-30-16-10-8-14-28(30)29-15-9-11-17-31(29)32/h7-11,13-17,32-33,36-39H,6,12,18-23H2,1-5H3,(H,41,48)(H,42,44)/b13-7+/t33-,36-,37-,38-,39-/m1/s1
InChIKeyMWPXTMJUHQJNOH-AICKOHPOSA-N
MW795.84 g/mol
LogP2.54
Rot. Bonds18

About methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate

methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate (PubChem CID 15858182) has the molecular formula C40H49N3O14 and a molecular weight of 795.84 g/mol. Its IUPAC name is methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate
PubChem CID15858182
Molecular FormulaC40H49N3O14
Molecular Weight795.84 g/mol
Exact Mass795.32
IUPAC Namemethyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CN(CCC/C=C/CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H49N3O14/c1-24(44)42-36-38(56-27(4)47)37(55-26(3)46)33(23-53-25(2)45)57-39(36)52-19-13-7-6-12-18-43(21-34(48)41-20-35(49)51-5)40(50)54-22-32-30-16-10-8-14-28(30)29-15-9-11-17-31(29)32/h7-11,13-17,32-33,36-39H,6,12,18-23H2,1-5H3,(H,41,48)(H,42,44)/b13-7+/t33-,36-,37-,38-,39-/m1/s1
InChIKeyMWPXTMJUHQJNOH-AICKOHPOSA-N
XLogP2.54
TPSA211.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.84
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[[2-[[(E)-6-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate
CID 100936666
2-[[3-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-3-oxopropanoyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 132541180
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
1-O-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl] 4-O-benzyl butanedioate
CID 23245311
[(3R,4R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 89003172
[(2S,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11903794
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 134936318
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate
CID 124760776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate (CID 15858182) is methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate is COC(=O)CNC(=O)CN(CCC/C=C/CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate?
The InChIKey is MWPXTMJUHQJNOH-AICKOHPOSA-N. The full InChI is InChI=1S/C40H49N3O14/c1-24(44)42-36-38(56-27(4)47)37(55-26(3)46)33(23-53-25(2)45)57-39(36)52-19-13-7-6-12-18-43(21-34(48)41-20-35(49)51-5)40(50)54-22-32-30-16-10-8-14-28(30)29-15-9-11-17-31(29)32/h7-11,13-17,32-33,36-39H,6,12,18-23H2,1-5H3,(H,41,48)(H,42,44)/b13-7+/t33-,36-,37-,38-,39-/m1/s1.
What are the key properties of methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate?
methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate has a molecular weight of 795.84 g/mol, XLogP of 2.54, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(E)-6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhex-4-enyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 15858182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).