[(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

C36H46N2O12 — CID 146297653

IUPAC[(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](ONC(=O)c2ccc(NC(=O)[C@H](c3ccccc3)C(C)C)cc2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C36H46N2O12/c1-7-26(39)45-20-25-31(47-27(40)8-2)32(48-28(41)9-3)33(49-29(42)10-4)36(46-25)50-38-34(43)23-16-18-24(19-17-23)37-35(44)30(21(5)6)22-14-12-11-13-15-22/h11-19,21,25,30-33,36H,7-10,20H2,1-6H3,(H,37,44)(H,38,43)/t25-,30+,31+,32+,33-,36+/m1/s1
InChIKeyHXXYXRFYMUZYHN-CADBFNHISA-N
MW698.77 g/mol
LogP4.37
Rot. Bonds16

About [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

[(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (PubChem CID 146297653) has the molecular formula C36H46N2O12 and a molecular weight of 698.77 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
PubChem CID146297653
Molecular FormulaC36H46N2O12
Molecular Weight698.77 g/mol
Exact Mass698.31
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](ONC(=O)c2ccc(NC(=O)[C@H](c3ccccc3)C(C)C)cc2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C36H46N2O12/c1-7-26(39)45-20-25-31(47-27(40)8-2)32(48-28(41)9-3)33(49-29(42)10-4)36(46-25)50-38-34(43)23-16-18-24(19-17-23)37-35(44)30(21(5)6)22-14-12-11-13-15-22/h11-19,21,25,30-33,36H,7-10,20H2,1-6H3,(H,37,44)(H,38,43)/t25-,30+,31+,32+,33-,36+/m1/s1
InChIKeyHXXYXRFYMUZYHN-CADBFNHISA-N
XLogP4.37
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate with MolForge

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Related Compounds

1-O-methyl 4-O-[(2S,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
CID 151888132
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 170356830
[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 70899562
[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 70919921
[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 146662864
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 146662813
ethyl 3-[[4-(cyclopropylcarbamoylamino)benzoyl]amino]-3-phenylpropanoate
CID 48588082
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
(2R,3S)-N-[4-(2-amino-2-oxoethyl)phenyl]-3-methyl-2-phenylpentanamide
CID 95310454

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (CID 146297653) is [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](ONC(=O)c2ccc(NC(=O)[C@H](c3ccccc3)C(C)C)cc2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The InChIKey is HXXYXRFYMUZYHN-CADBFNHISA-N. The full InChI is InChI=1S/C36H46N2O12/c1-7-26(39)45-20-25-31(47-27(40)8-2)32(48-28(41)9-3)33(49-29(42)10-4)36(46-25)50-38-34(43)23-16-18-24(19-17-23)37-35(44)30(21(5)6)22-14-12-11-13-15-22/h11-19,21,25,30-33,36H,7-10,20H2,1-6H3,(H,37,44)(H,38,43)/t25-,30+,31+,32+,33-,36+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
[(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate has a molecular weight of 698.77 g/mol, XLogP of 4.37, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[4-[[(2S)-3-methyl-2-phenylbutanoyl]amino]benzoyl]amino]oxy-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is sourced from PubChem (CID 146297653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).