(2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid

C35H45N3O12 — CID 78324847

IUPAC(2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Oc1cc(/C=C/c2ccc(OC(=O)N[C@H](CC(C)C)C(=O)O)cc2)cc(OC(=O)N[C@@H](CC(C)C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C35H45N3O12/c1-19(2)13-27(30(39)40)36-33(45)48-24-11-9-22(10-12-24)7-8-23-16-25(49-34(46)37-28(31(41)42)14-20(3)4)18-26(17-23)50-35(47)38-29(32(43)44)15-21(5)6/h7-12,16-21,27-29H,13-15H2,1-6H3,(H,36,45)(H,37,46)(H,38,47)(H,39,40)(H,41,42)(H,43,44)/b8-7+/t27-,28+,29+/m1/s1
InChIKeyBUPSGOFZSAOJHN-ACIPQXMUSA-N
MW699.75 g/mol
LogP5.62
Rot. Bonds17

About (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid

(2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid (PubChem CID 78324847) has the molecular formula C35H45N3O12 and a molecular weight of 699.75 g/mol. Its IUPAC name is (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid
PubChem CID78324847
Molecular FormulaC35H45N3O12
Molecular Weight699.75 g/mol
Exact Mass699.30
IUPAC Name(2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Oc1cc(/C=C/c2ccc(OC(=O)N[C@H](CC(C)C)C(=O)O)cc2)cc(OC(=O)N[C@@H](CC(C)C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C35H45N3O12/c1-19(2)13-27(30(39)40)36-33(45)48-24-11-9-22(10-12-24)7-8-23-16-25(49-34(46)37-28(31(41)42)14-20(3)4)18-26(17-23)50-35(47)38-29(32(43)44)15-21(5)6/h7-12,16-21,27-29H,13-15H2,1-6H3,(H,36,45)(H,37,46)(H,38,47)(H,39,40)(H,41,42)(H,43,44)/b8-7+/t27-,28+,29+/m1/s1
InChIKeyBUPSGOFZSAOJHN-ACIPQXMUSA-N
XLogP5.62
TPSA226.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 55.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
[4-[(E)-2-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]ethenyl]phenyl] acetate
CID 140771666
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
CID 101027810
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2R)-4-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]pentanoic acid
CID 122037396
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid (CID 78324847) is (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Oc1cc(/C=C/c2ccc(OC(=O)N[C@H](CC(C)C)C(=O)O)cc2)cc(OC(=O)N[C@@H](CC(C)C)C(=O)O)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid?
The InChIKey is BUPSGOFZSAOJHN-ACIPQXMUSA-N. The full InChI is InChI=1S/C35H45N3O12/c1-19(2)13-27(30(39)40)36-33(45)48-24-11-9-22(10-12-24)7-8-23-16-25(49-34(46)37-28(31(41)42)14-20(3)4)18-26(17-23)50-35(47)38-29(32(43)44)15-21(5)6/h7-12,16-21,27-29H,13-15H2,1-6H3,(H,36,45)(H,37,46)(H,38,47)(H,39,40)(H,41,42)(H,43,44)/b8-7+/t27-,28+,29+/m1/s1.
What are the key properties of (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid?
(2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid has a molecular weight of 699.75 g/mol, XLogP of 5.62, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(E)-2-[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxy]phenyl]ethenyl]phenoxy]carbonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 78324847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).