(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

C32H32ClFN4O5 — CID 118870189

IUPAC(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.CN[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C26H20ClFN2O2.C6H12N2O3/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32;1-8-4(6(10)11)2-3-5(7)9/h3-15H,2H2,1H3,(H,29,30)(H,31,32);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/b12-5+,26-21+;/t;4-/m.0/s1
InChIKeyOKSQCPQMEALHAI-HWJRFGBASA-N
MW607.08 g/mol
LogP5.75
Rot. Bonds11

About (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 118870189) has the molecular formula C32H32ClFN4O5 and a molecular weight of 607.08 g/mol. Its IUPAC name is (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID118870189
Molecular FormulaC32H32ClFN4O5
Molecular Weight607.08 g/mol
Exact Mass606.20
IUPAC Name(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.CN[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C26H20ClFN2O2.C6H12N2O3/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32;1-8-4(6(10)11)2-3-5(7)9/h3-15H,2H2,1H3,(H,29,30)(H,31,32);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/b12-5+,26-21+;/t;4-/m.0/s1
InChIKeyOKSQCPQMEALHAI-HWJRFGBASA-N
XLogP5.75
TPSA158.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.08
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[4-[2-(2,4-difluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793233
ethyl 3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 174686994
ethyl (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoate
CID 66794870
3-[4-[2-(4-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793700
3-[4-[(Z)-2-(2,4-dichlorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793323
3-[4-[2-(2-chloro-4-fluorophenyl)-3,3,4-trideuterio-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123382688
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616
3-[4-[(Z)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793617
3-[4-[2-(5-fluoro-2-methylphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793279
(E)-3-[4-[2-(2-chloro-4-fluorophenyl)-3-fluoro-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 123910540
3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793336
3-[4-[(Z)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799658

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 118870189) is (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl.CN[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is OKSQCPQMEALHAI-HWJRFGBASA-N. The full InChI is InChI=1S/C26H20ClFN2O2.C6H12N2O3/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32;1-8-4(6(10)11)2-3-5(7)9/h3-15H,2H2,1H3,(H,29,30)(H,31,32);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/b12-5+,26-21+;/t;4-/m.0/s1.
What are the key properties of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 607.08 g/mol, XLogP of 5.75, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118870189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).