methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate

C35H48N2O14 — CID 175984750

IUPACmethyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
SMILESC=CC[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](OC(C)=O)C(CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1
InChIInChI=1S/C35H48N2O14/c1-12-13-35(32(43)45-11)16-25(46-20(4)38)27(37-33(44)51-34(8,9)10)30(50-35)29(49-23(7)41)26(47-21(5)39)17-36-31(42)24-14-18(2)28(19(3)15-24)48-22(6)40/h12,14-15,25-27,29-30H,1,13,16-17H2,2-11H3,(H,36,42)(H,37,44)/t25-,26?,27+,29+,30+,35+/m0/s1
InChIKeyNGSHBVMHABFUFR-OFKXHYTESA-N
MW720.77 g/mol
LogP2.92
Rot. Bonds13

About methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate

methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate (PubChem CID 175984750) has the molecular formula C35H48N2O14 and a molecular weight of 720.77 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
PubChem CID175984750
Molecular FormulaC35H48N2O14
Molecular Weight720.77 g/mol
Exact Mass720.31
IUPAC Namemethyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
SMILESC=CC[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](OC(C)=O)C(CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1
InChIInChI=1S/C35H48N2O14/c1-12-13-35(32(43)45-11)16-25(46-20(4)38)27(37-33(44)51-34(8,9)10)30(50-35)29(49-23(7)41)26(47-21(5)39)17-36-31(42)24-14-18(2)28(19(3)15-24)48-22(6)40/h12,14-15,25-27,29-30H,1,13,16-17H2,2-11H3,(H,36,42)(H,37,44)/t25-,26?,27+,29+,30+,35+/m0/s1
InChIKeyNGSHBVMHABFUFR-OFKXHYTESA-N
XLogP2.92
TPSA208.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4S,5R,6R)-4-acetyloxy-2-[(E)-3-[3-(benzylcarbamoyl)phenyl]prop-2-enyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dichlorobenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-2-carboxylate
CID 177248757
methyl (6R)-6-[(1S)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-prop-2-enyloxane-2-carboxylate
CID 170616003
tert-butyl 7-[[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-methoxycarbonyloxan-2-yl]methyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 175984808
benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 170616023
(2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid
CID 176889520
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-prop-2-enyloxane-2-carboxylate
CID 175984682
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-[(5S)-2-(4-cyclopropyl-2-pyridinyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylate
CID 177248747
methyl 4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 123159189
methyl (2S,5S)-4-acetyloxy-3-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 118411091
methyl 6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889602
methyl 6-[(1S,2S)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
CID 176889528
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-prop-2-enoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11295512

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate (CID 175984750) is methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate is C=CC[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]([C@H](OC(C)=O)C(CNC(=O)c2cc(C)c(OC(C)=O)c(C)c2)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
The InChIKey is NGSHBVMHABFUFR-OFKXHYTESA-N. The full InChI is InChI=1S/C35H48N2O14/c1-12-13-35(32(43)45-11)16-25(46-20(4)38)27(37-33(44)51-34(8,9)10)30(50-35)29(49-23(7)41)26(47-21(5)39)17-36-31(42)24-14-18(2)28(19(3)15-24)48-22(6)40/h12,14-15,25-27,29-30H,1,13,16-17H2,2-11H3,(H,36,42)(H,37,44)/t25-,26?,27+,29+,30+,35+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate has a molecular weight of 720.77 g/mol, XLogP of 2.92, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate is sourced from PubChem (CID 175984750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).