3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid

C30H27Cl2N3O3S — CID 22496373

IUPAC3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C2CCCc3ccccc32)cc1
InChIInChI=1S/C30H27Cl2N3O3S/c31-24-13-12-22(16-25(24)32)26-18-39-30(34-26)35(27-7-3-5-20-4-1-2-6-23(20)27)17-19-8-10-21(11-9-19)29(38)33-15-14-28(36)37/h1-2,4,6,8-13,16,18,27H,3,5,7,14-15,17H2,(H,33,38)(H,36,37)
InChIKeyRFXQGXOPDUTHKY-UHFFFAOYSA-N
MW580.54 g/mol
LogP7.41
Rot. Bonds9

About 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22496373) has the molecular formula C30H27Cl2N3O3S and a molecular weight of 580.54 g/mol. Its IUPAC name is 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID22496373
Molecular FormulaC30H27Cl2N3O3S
Molecular Weight580.54 g/mol
Exact Mass579.12
IUPAC Name3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C2CCCc3ccccc32)cc1
InChIInChI=1S/C30H27Cl2N3O3S/c31-24-13-12-22(16-25(24)32)26-18-39-30(34-26)35(27-7-3-5-20-4-1-2-6-23(20)27)17-19-8-10-21(11-9-19)29(38)33-15-14-28(36)37/h1-2,4,6,8-13,16,18,27H,3,5,7,14-15,17H2,(H,33,38)(H,36,37)
InChIKeyRFXQGXOPDUTHKY-UHFFFAOYSA-N
XLogP7.41
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 22496373) is 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(c2nc(-c3ccc(Cl)c(Cl)c3)cs2)C2CCCc3ccccc32)cc1.
What is the InChIKey of 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is RFXQGXOPDUTHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O3S/c31-24-13-12-22(16-25(24)32)26-18-39-30(34-26)35(27-7-3-5-20-4-1-2-6-23(20)27)17-19-8-10-21(11-9-19)29(38)33-15-14-28(36)37/h1-2,4,6,8-13,16,18,27H,3,5,7,14-15,17H2,(H,33,38)(H,36,37).
What are the key properties of 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 580.54 g/mol, XLogP of 7.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22496373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).