3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride

C27H24Cl3N5O4 — CID 71483898

IUPAC3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CC(c1cc(Cl)cc(Cl)c1)N1Cc2ccc(NC(=O)c3ccc(NC4=NCCN4)cc3)cc2C1=O
InChIInChI=1S/C27H23Cl2N5O4.ClH/c28-18-9-17(10-19(29)11-18)23(13-24(35)36)34-14-16-3-6-21(12-22(16)26(34)38)32-25(37)15-1-4-20(5-2-15)33-27-30-7-8-31-27;/h1-6,9-12,23H,7-8,13-14H2,(H,32,37)(H,35,36)(H2,30,31,33);1H
InChIKeyHKXIKFOEFJOVGE-UHFFFAOYSA-N
MW588.88 g/mol
LogP5.21
Rot. Bonds7

About 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride

3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride (PubChem CID 71483898) has the molecular formula C27H24Cl3N5O4 and a molecular weight of 588.88 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride
PubChem CID71483898
Molecular FormulaC27H24Cl3N5O4
Molecular Weight588.88 g/mol
Exact Mass587.09
IUPAC Name3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CC(c1cc(Cl)cc(Cl)c1)N1Cc2ccc(NC(=O)c3ccc(NC4=NCCN4)cc3)cc2C1=O
InChIInChI=1S/C27H23Cl2N5O4.ClH/c28-18-9-17(10-19(29)11-18)23(13-24(35)36)34-14-16-3-6-21(12-22(16)26(34)38)32-25(37)15-1-4-20(5-2-15)33-27-30-7-8-31-27;/h1-6,9-12,23H,7-8,13-14H2,(H,32,37)(H,35,36)(H2,30,31,33);1H
InChIKeyHKXIKFOEFJOVGE-UHFFFAOYSA-N
XLogP5.21
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dichlorophenyl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride
CID 71483763
3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]-3-pyridin-4-ylpropanoic acid;hydrochloride
CID 71483815
3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride
CID 71483842
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-dicarboxamide;hydrochloride
CID 44531712
3-[3-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268573
(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 68969030
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880352
(3S)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 69094034
2-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzamide
CID 122189110
4-(4,5-dihydro-1H-imidazol-2-ylamino)benzamide
CID 22245999
3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 131866548
4-(2,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzamide
CID 10181457

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride (CID 71483898) is 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride is Cl.O=C(O)CC(c1cc(Cl)cc(Cl)c1)N1Cc2ccc(NC(=O)c3ccc(NC4=NCCN4)cc3)cc2C1=O.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride?
The InChIKey is HKXIKFOEFJOVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O4.ClH/c28-18-9-17(10-19(29)11-18)23(13-24(35)36)34-14-16-3-6-21(12-22(16)26(34)38)32-25(37)15-1-4-20(5-2-15)33-27-30-7-8-31-27;/h1-6,9-12,23H,7-8,13-14H2,(H,32,37)(H,35,36)(H2,30,31,33);1H.
What are the key properties of 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride?
3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride has a molecular weight of 588.88 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 71483898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).