2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid

C34H43N3O13 — CID 68535916

IUPAC2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/C(=O)NC(C)(C)C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H43N3O13/c1-17(2)27-24(15-23-11-9-22(10-12-23)13-14-26(42)35-34(7,8)33(43)44)31(37-36-27)50-32-30(48-21(6)41)29(47-20(5)40)28(46-19(4)39)25(49-32)16-45-18(3)38/h9-14,17,25,28-30,32H,15-16H2,1-8H3,(H,35,42)(H,36,37)(H,43,44)/b14-13+/t25-,28-,29+,30-,32+/m1/s1
InChIKeyKIVJOWYSAYTRDM-FJCSJLEESA-N
MW701.73 g/mol
LogP2.58
Rot. Bonds14

About 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid

2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid (PubChem CID 68535916) has the molecular formula C34H43N3O13 and a molecular weight of 701.73 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid
PubChem CID68535916
Molecular FormulaC34H43N3O13
Molecular Weight701.73 g/mol
Exact Mass701.28
IUPAC Name2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/C(=O)NC(C)(C)C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H43N3O13/c1-17(2)27-24(15-23-11-9-22(10-12-23)13-14-26(42)35-34(7,8)33(43)44)31(37-36-27)50-32-30(48-21(6)41)29(47-20(5)40)28(46-19(4)39)25(49-32)16-45-18(3)38/h9-14,17,25,28-30,32H,15-16H2,1-8H3,(H,35,42)(H,36,37)(H,43,44)/b14-13+/t25-,28-,29+,30-,32+/m1/s1
InChIKeyKIVJOWYSAYTRDM-FJCSJLEESA-N
XLogP2.58
TPSA218.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.73
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid (CID 68535916) is 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/C(=O)NC(C)(C)C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is KIVJOWYSAYTRDM-FJCSJLEESA-N. The full InChI is InChI=1S/C34H43N3O13/c1-17(2)27-24(15-23-11-9-22(10-12-23)13-14-26(42)35-34(7,8)33(43)44)31(37-36-27)50-32-30(48-21(6)41)29(47-20(5)40)28(46-19(4)39)25(49-32)16-45-18(3)38/h9-14,17,25,28-30,32H,15-16H2,1-8H3,(H,35,42)(H,36,37)(H,43,44)/b14-13+/t25-,28-,29+,30-,32+/m1/s1.
What are the key properties of 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid?
2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 701.73 g/mol, XLogP of 2.58, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-3-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 68535916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).