6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid

C22H23BrN2O4 — CID 22301297

IUPAC6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H23BrN2O4/c23-18-12-10-16(11-13-18)15-19(25-21(28)17-7-3-1-4-8-17)22(29)24-14-6-2-5-9-20(26)27/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,24,29)(H,25,28)(H,26,27)/b19-15-
InChIKeyREZPOFWUTKTQHJ-CYVLTUHYSA-N
MW459.34 g/mol
LogP3.98
Rot. Bonds10

About 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 22301297) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID22301297
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H23BrN2O4/c23-18-12-10-16(11-13-18)15-19(25-21(28)17-7-3-1-4-8-17)22(29)24-14-6-2-5-9-20(26)27/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,24,29)(H,25,28)(H,26,27)/b19-15-
InChIKeyREZPOFWUTKTQHJ-CYVLTUHYSA-N
XLogP3.98
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 2909772
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2888643
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2270042
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid (CID 22301297) is 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is REZPOFWUTKTQHJ-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c23-18-12-10-16(11-13-18)15-19(25-21(28)17-7-3-1-4-8-17)22(29)24-14-6-2-5-9-20(26)27/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,24,29)(H,25,28)(H,26,27)/b19-15-.
What are the key properties of 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 459.34 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 22301297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).