(E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C31H41ClN2O5 — CID 158217677

IUPAC(E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(C(=O)NCC(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H41ClN2O5/c1-8-26(29(36)33-18-28(35)34(7)27(20(2)3)17-21(4)30(37)38)31(5,6)23-11-15-25(16-12-23)39-19-22-9-13-24(32)14-10-22/h9-17,20,26-27H,8,18-19H2,1-7H3,(H,33,36)(H,37,38)/b21-17+/t26?,27-/m1/s1
InChIKeyWDHUSYAZXAYAFX-BVDGHDAGSA-N
MW557.13 g/mol
LogP5.85
Rot. Bonds13

About (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 158217677) has the molecular formula C31H41ClN2O5 and a molecular weight of 557.13 g/mol. Its IUPAC name is (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID158217677
Molecular FormulaC31H41ClN2O5
Molecular Weight557.13 g/mol
Exact Mass556.27
IUPAC Name(E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCCC(C(=O)NCC(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H41ClN2O5/c1-8-26(29(36)33-18-28(35)34(7)27(20(2)3)17-21(4)30(37)38)31(5,6)23-11-15-25(16-12-23)39-19-22-9-13-24(32)14-10-22/h9-17,20,26-27H,8,18-19H2,1-7H3,(H,33,36)(H,37,38)/b21-17+/t26?,27-/m1/s1
InChIKeyWDHUSYAZXAYAFX-BVDGHDAGSA-N
XLogP5.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.13
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane
CID 162004022
(E)-4-[[2-(2-benzylbutanoylamino)acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 161300643
(E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11305984
(2S)-N-[2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;2-methylpropane
CID 158389162
(E,4S)-4-[[2-[[2-(methoxymethyl)-2-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 159314227
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 10414802
(4S)-4-[[(2S)-2-[(2-benzyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 69019646
(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-[4-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 130365504
ethyl (E,4S)-2,5-dimethyl-4-[methyl-[2-[(2-methyl-2-phenylpropanoyl)amino]acetyl]amino]hex-2-enoate;2-methylpropane
CID 159047631
ethyl (4S)-4-[[2-[[(tert-butylamino)-methylcarbamoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123488241
butan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186264
(2S)-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(methylamino)butanamide
CID 151829678

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 158217677) is (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(C(=O)NCC(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is WDHUSYAZXAYAFX-BVDGHDAGSA-N. The full InChI is InChI=1S/C31H41ClN2O5/c1-8-26(29(36)33-18-28(35)34(7)27(20(2)3)17-21(4)30(37)38)31(5,6)23-11-15-25(16-12-23)39-19-22-9-13-24(32)14-10-22/h9-17,20,26-27H,8,18-19H2,1-7H3,(H,33,36)(H,37,38)/b21-17+/t26?,27-/m1/s1.
What are the key properties of (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 557.13 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 158217677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).