(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid

C24H24N4O3S — CID 44574099

IUPAC(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C24H24N4O3S/c29-22(30)9-3-1-2-8-19(28-24(31)21-14-25-15-32-21)23-26-13-20(27-23)18-11-10-16-6-4-5-7-17(16)12-18/h4-7,10-15,19H,1-3,8-9H2,(H,26,27)(H,28,31)(H,29,30)/t19-/m0/s1
InChIKeyBKXXNYSAKGLZLY-IBGZPJMESA-N
MW448.55 g/mol
LogP5.19
Rot. Bonds10

About (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid

(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid (PubChem CID 44574099) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid.

Molecular Properties

Compound Name(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid
PubChem CID44574099
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid
SMILESO=C(O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C24H24N4O3S/c29-22(30)9-3-1-2-8-19(28-24(31)21-14-25-15-32-21)23-26-13-20(27-23)18-11-10-16-6-4-5-7-17(16)12-18/h4-7,10-15,19H,1-3,8-9H2,(H,26,27)(H,28,31)(H,29,30)/t19-/m0/s1
InChIKeyBKXXNYSAKGLZLY-IBGZPJMESA-N
XLogP5.19
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid?
The IUPAC name of (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid (CID 44574099) is (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid.
What is the SMILES notation for (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid?
The canonical SMILES for (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid is O=C(O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid?
The InChIKey is BKXXNYSAKGLZLY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-22(30)9-3-1-2-8-19(28-24(31)21-14-25-15-32-21)23-26-13-20(27-23)18-11-10-16-6-4-5-7-17(16)12-18/h4-7,10-15,19H,1-3,8-9H2,(H,26,27)(H,28,31)(H,29,30)/t19-/m0/s1.
What are the key properties of (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid?
(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid has a molecular weight of 448.55 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-(1,3-thiazole-5-carbonylamino)heptanoic acid is sourced from PubChem (CID 44574099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).