methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

C40H37N3O14 — CID 162745250

IUPACmethyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)O1
InChIInChI=1S/C40H37N3O14/c1-23(44)54-27-18-35(38(46)51-2)57-37(19-27)56-34-16-11-24(21-53-40(48)55-26-14-12-25(13-15-26)43(49)50)17-33(34)42-36(45)20-41-39(47)52-22-32-30-9-5-3-7-28(30)29-8-4-6-10-31(29)32/h3-17,27,32,35,37H,18-22H2,1-2H3,(H,41,47)(H,42,45)/t27-,35-,37+/m0/s1
InChIKeyILSNFRVIUJBMPJ-PPXJGRJFSA-N
MW783.74 g/mol
LogP5.78
Rot. Bonds13

About methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 162745250) has the molecular formula C40H37N3O14 and a molecular weight of 783.74 g/mol. Its IUPAC name is methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID162745250
Molecular FormulaC40H37N3O14
Molecular Weight783.74 g/mol
Exact Mass783.23
IUPAC Namemethyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)O1
InChIInChI=1S/C40H37N3O14/c1-23(44)54-27-18-35(38(46)51-2)57-37(19-27)56-34-16-11-24(21-53-40(48)55-26-14-12-25(13-15-26)43(49)50)17-33(34)42-36(45)20-41-39(47)52-22-32-30-9-5-3-7-28(30)29-8-4-6-10-31(29)32/h3-17,27,32,35,37H,18-22H2,1-2H3,(H,41,47)(H,42,45)/t27-,35-,37+/m0/s1
InChIKeyILSNFRVIUJBMPJ-PPXJGRJFSA-N
XLogP5.78
TPSA217.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.74
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129079935
methyl 3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 72569808
tert-butyl N-methylcarbamate;methyl 4-acetyloxy-6-[2-nitro-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 176916959
2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 129073262
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 159870852
methyl (2S,4S,6S)-4-acetyloxy-6-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 166997833
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121386858
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate
CID 168986468
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121451492
(6aS)-3-[5-[[(6aS)-6-hydroxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-6-hydroxy-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;methyl (3S,4S,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 159117386
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 158320920
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (CID 162745250) is methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)O1.
What is the InChIKey of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is ILSNFRVIUJBMPJ-PPXJGRJFSA-N. The full InChI is InChI=1S/C40H37N3O14/c1-23(44)54-27-18-35(38(46)51-2)57-37(19-27)56-34-16-11-24(21-53-40(48)55-26-14-12-25(13-15-26)43(49)50)17-33(34)42-36(45)20-41-39(47)52-22-32-30-9-5-3-7-28(30)29-8-4-6-10-31(29)32/h3-17,27,32,35,37H,18-22H2,1-2H3,(H,41,47)(H,42,45)/t27-,35-,37+/m0/s1.
What are the key properties of methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?
methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 783.74 g/mol, XLogP of 5.78, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 162745250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).