(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid

C25H24N4O4S — CID 68969030

IUPAC(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](c1ccccc1)S(=O)c1ccc(NC(=O)c2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C25H24N4O4S/c30-23(31)16-22(17-4-2-1-3-5-17)34(33)21-12-10-19(11-13-21)28-24(32)18-6-8-20(9-7-18)29-25-26-14-15-27-25/h1-13,22H,14-16H2,(H,28,32)(H,30,31)(H2,26,27,29)/t22-,34?/m0/s1
InChIKeyGQJBGFBTTZSVPK-DAXAVGQISA-N
MW476.56 g/mol
LogP3.63
Rot. Bonds8

About (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid

(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid (PubChem CID 68969030) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
PubChem CID68969030
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](c1ccccc1)S(=O)c1ccc(NC(=O)c2ccc(NC3=NCCN3)cc2)cc1
InChIInChI=1S/C25H24N4O4S/c30-23(31)16-22(17-4-2-1-3-5-17)34(33)21-12-10-19(11-13-21)28-24(32)18-6-8-20(9-7-18)29-25-26-14-15-27-25/h1-13,22H,14-16H2,(H,28,32)(H,30,31)(H2,26,27,29)/t22-,34?/m0/s1
InChIKeyGQJBGFBTTZSVPK-DAXAVGQISA-N
XLogP3.63
TPSA119.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-3-[4-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid
CID 69094034
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
3-[4-[[4-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
CID 22268467
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880352
4-(2,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzamide
CID 10181457
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
4-(4,5-dihydro-1H-imidazol-2-ylamino)benzamide
CID 22245999
2-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzamide
CID 122189110
1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 24800853
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid (CID 68969030) is (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid is O=C(O)C[C@@H](c1ccccc1)S(=O)c1ccc(NC(=O)c2ccc(NC3=NCCN3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid?
The InChIKey is GQJBGFBTTZSVPK-DAXAVGQISA-N. The full InChI is InChI=1S/C25H24N4O4S/c30-23(31)16-22(17-4-2-1-3-5-17)34(33)21-12-10-19(11-13-21)28-24(32)18-6-8-20(9-7-18)29-25-26-14-15-27-25/h1-13,22H,14-16H2,(H,28,32)(H,30,31)(H2,26,27,29)/t22-,34?/m0/s1.
What are the key properties of (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid?
(3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid has a molecular weight of 476.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfinyl-3-phenylpropanoic acid is sourced from PubChem (CID 68969030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).