4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid

C24H28BrN3O4 — CID 2887889

IUPAC4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Br)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C24H28BrN3O4/c1-3-28(4-2)18-13-11-17(12-14-18)16-21(24(32)26-15-7-10-22(29)30)27-23(31)19-8-5-6-9-20(19)25/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)
InChIKeyWSXIOUOCUMJBOS-UHFFFAOYSA-N
MW502.41 g/mol
LogP4.05
Rot. Bonds11

About 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid

4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid (PubChem CID 2887889) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid
PubChem CID2887889
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Name4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Br)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C24H28BrN3O4/c1-3-28(4-2)18-13-11-17(12-14-18)16-21(24(32)26-15-7-10-22(29)30)27-23(31)19-8-5-6-9-20(19)25/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)
InChIKeyWSXIOUOCUMJBOS-UHFFFAOYSA-N
XLogP4.05
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2888643
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 45068608
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
2-chloro-N-[1-[4-(diethylamino)phenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 2882184
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
4-[[2-(furan-2-carbonylamino)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2885296
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid (CID 2887889) is 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2Br)C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid?
The InChIKey is WSXIOUOCUMJBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-3-28(4-2)18-13-11-17(12-14-18)16-21(24(32)26-15-7-10-22(29)30)27-23(31)19-8-5-6-9-20(19)25/h5-6,8-9,11-14,16H,3-4,7,10,15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30).
What are the key properties of 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid?
4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid has a molecular weight of 502.41 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 2887889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).