[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate

C28H38N4O14 — CID 67847720

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)C3COCCN3CN(C)C)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H38N4O14/c1-15(33)41-13-23-24(42-16(2)34)25(43-17(3)35)26(44-18(4)36)28(46-23)45-22-8-7-19(11-20(22)32(38)39)29-27(37)21-12-40-10-9-31(21)14-30(5)6/h7-8,11,21,23-26,28H,9-10,12-14H2,1-6H3,(H,29,37)/t21?,23-,24+,25+,26-,28-/m1/s1
InChIKeyVBYVAWVYOLQOHP-NABVVELJSA-N
MW654.63 g/mol
LogP0.22
Rot. Bonds12

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate (PubChem CID 67847720) has the molecular formula C28H38N4O14 and a molecular weight of 654.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate
PubChem CID67847720
Molecular FormulaC28H38N4O14
Molecular Weight654.63 g/mol
Exact Mass654.24
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)C3COCCN3CN(C)C)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H38N4O14/c1-15(33)41-13-23-24(42-16(2)34)25(43-17(3)35)26(44-18(4)36)28(46-23)45-22-8-7-19(11-20(22)32(38)39)29-27(37)21-12-40-10-9-31(21)14-30(5)6/h7-8,11,21,23-26,28H,9-10,12-14H2,1-6H3,(H,29,37)/t21?,23-,24+,25+,26-,28-/m1/s1
InChIKeyVBYVAWVYOLQOHP-NABVVELJSA-N
XLogP0.22
TPSA211.61 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate (CID 67847720) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)C3COCCN3CN(C)C)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate?
The InChIKey is VBYVAWVYOLQOHP-NABVVELJSA-N. The full InChI is InChI=1S/C28H38N4O14/c1-15(33)41-13-23-24(42-16(2)34)25(43-17(3)35)26(44-18(4)36)28(46-23)45-22-8-7-19(11-20(22)32(38)39)29-27(37)21-12-40-10-9-31(21)14-30(5)6/h7-8,11,21,23-26,28H,9-10,12-14H2,1-6H3,(H,29,37)/t21?,23-,24+,25+,26-,28-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 654.63 g/mol, XLogP of 0.22, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[(dimethylamino)methyl]morpholine-3-carbonyl]amino]-2-nitrophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67847720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).