(2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate

C44H42Cl4F2N6O14 — CID 161242661

IUPAC(2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate
SMILESCO.COC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)C1[N+](=O)[O-].COC(=O)CC[C@H](N)C(=O)O.O=C1Nc2cc(Cl)ccc2C1=O.O=[N+]([O-])/C=C/c1cccc(Cl)c1F
InChIInChI=1S/C21H18Cl2FN3O5.C8H5ClFNO2.C8H4ClNO2.C6H11NO4.CH4O/c1-32-16(28)8-7-14-19(27(30)31)17(11-3-2-4-13(23)18(11)24)21(26-14)12-6-5-10(22)9-15(12)25-20(21)29;9-7-3-1-2-6(8(7)10)4-5-11(12)13;9-4-1-2-5-6(3-4)10-8(12)7(5)11;1-11-5(8)3-2-4(7)6(9)10;1-2/h2-6,9,14,17,19,26H,7-8H2,1H3,(H,25,29);1-5H;1-3H,(H,10,11,12);4H,2-3,7H2,1H3,(H,9,10);2H,1H3/b;5-4+;;;/t14-,17-,19?,21+;;;4-;/m0..0./s1
InChIKeyVAFJYWYHFGYUSC-JYSZVJSXSA-N
MW1058.66 g/mol
LogP6.80
Rot. Bonds11

About (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate

(2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate (PubChem CID 161242661) has the molecular formula C44H42Cl4F2N6O14 and a molecular weight of 1058.66 g/mol. Its IUPAC name is (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate.

Molecular Properties

Compound Name(2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate
PubChem CID161242661
Molecular FormulaC44H42Cl4F2N6O14
Molecular Weight1058.66 g/mol
Exact Mass1056.15
IUPAC Name(2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate
SMILESCO.COC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)C1[N+](=O)[O-].COC(=O)CC[C@H](N)C(=O)O.O=C1Nc2cc(Cl)ccc2C1=O.O=[N+]([O-])/C=C/c1cccc(Cl)c1F
InChIInChI=1S/C21H18Cl2FN3O5.C8H5ClFNO2.C8H4ClNO2.C6H11NO4.CH4O/c1-32-16(28)8-7-14-19(27(30)31)17(11-3-2-4-13(23)18(11)24)21(26-14)12-6-5-10(22)9-15(12)25-20(21)29;9-7-3-1-2-6(8(7)10)4-5-11(12)13;9-4-1-2-5-6(3-4)10-8(12)7(5)11;1-11-5(8)3-2-4(7)6(9)10;1-2/h2-6,9,14,17,19,26H,7-8H2,1H3,(H,25,29);1-5H;1-3H,(H,10,11,12);4H,2-3,7H2,1H3,(H,9,10);2H,1H3/b;5-4+;;;/t14-,17-,19?,21+;;;4-;/m0..0./s1
InChIKeyVAFJYWYHFGYUSC-JYSZVJSXSA-N
XLogP6.80
TPSA309.73 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001058.66
LogP ≤ 56.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate?
The IUPAC name of (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate (CID 161242661) is (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate.
What is the SMILES notation for (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate?
The canonical SMILES for (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate is CO.COC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)C1[N+](=O)[O-].COC(=O)CC[C@H](N)C(=O)O.O=C1Nc2cc(Cl)ccc2C1=O.O=[N+]([O-])/C=C/c1cccc(Cl)c1F.
What is the InChIKey of (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate?
The InChIKey is VAFJYWYHFGYUSC-JYSZVJSXSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O5.C8H5ClFNO2.C8H4ClNO2.C6H11NO4.CH4O/c1-32-16(28)8-7-14-19(27(30)31)17(11-3-2-4-13(23)18(11)24)21(26-14)12-6-5-10(22)9-15(12)25-20(21)29;9-7-3-1-2-6(8(7)10)4-5-11(12)13;9-4-1-2-5-6(3-4)10-8(12)7(5)11;1-11-5(8)3-2-4(7)6(9)10;1-2/h2-6,9,14,17,19,26H,7-8H2,1H3,(H,25,29);1-5H;1-3H,(H,10,11,12);4H,2-3,7H2,1H3,(H,9,10);2H,1H3/b;5-4+;;;/t14-,17-,19?,21+;;;4-;/m0..0./s1.
What are the key properties of (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate?
(2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate has a molecular weight of 1058.66 g/mol, XLogP of 6.80, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-methoxy-5-oxopentanoic acid;1-chloro-2-fluoro-3-[(E)-2-nitroethenyl]benzene;6-chloro-1H-indole-2,3-dione;methanol;methyl 3-[(2'S,3S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoate is sourced from PubChem (CID 161242661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).