4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

C24H24N2O5S2 — CID 124711948

IUPAC4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
SMILESCc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]34)[C@@H]12
InChIInChI=1S/C24H24N2O5S2/c1-10-5-2-3-6-11(10)15-16-12-9-13(19(16)32-21-20(15)33-24(31)25-21)18-17(12)22(29)26(23(18)30)8-4-7-14(27)28/h2-3,5-6,12-13,15-19H,4,7-9H2,1H3,(H,25,31)(H,27,28)/t12-,13+,15+,16+,17+,18+,19-/m1/s1
InChIKeyTZMMGIJYLMFQJV-KTQPIVTQSA-N
MW484.60 g/mol
LogP3.08
Rot. Bonds5

About 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid (PubChem CID 124711948) has the molecular formula C24H24N2O5S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
PubChem CID124711948
Molecular FormulaC24H24N2O5S2
Molecular Weight484.60 g/mol
Exact Mass484.11
IUPAC Name4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
SMILESCc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]34)[C@@H]12
InChIInChI=1S/C24H24N2O5S2/c1-10-5-2-3-6-11(10)15-16-12-9-13(19(16)32-21-20(15)33-24(31)25-21)18-17(12)22(29)26(23(18)30)8-4-7-14(27)28/h2-3,5-6,12-13,15-19H,4,7-9H2,1H3,(H,25,31)(H,27,28)/t12-,13+,15+,16+,17+,18+,19-/m1/s1
InChIKeyTZMMGIJYLMFQJV-KTQPIVTQSA-N
XLogP3.08
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid with MolForge

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Related Compounds

3-[(1S,2R,9S,10S,11S,12R,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98682984
2-[(1R,2R,9S,10R,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 99733945
4-[(1R,2R,9S,10R,11R,12R,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 98150378
4-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124780771
6-[(1R,2R,9R,10R,11R,12R,16S)-9-(2-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 98176493
4-[(1S,2R,9R,10S,11S,12R,16R)-9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124710875
3-[(1S,2R,9R,10S,11S,12S,16S)-9-(2-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 124711322
6-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 98151951
4-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124711740
2-[(10S)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 43842150
2-[9-(2-methylphenyl)-13,15-dioxo-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 18865504
(2S)-2-[(1S,2R,9S,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 124932525

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?
The IUPAC name of 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid (CID 124711948) is 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid.
What is the SMILES notation for 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?
The canonical SMILES for 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is Cc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]34)[C@@H]12.
What is the InChIKey of 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?
The InChIKey is TZMMGIJYLMFQJV-KTQPIVTQSA-N. The full InChI is InChI=1S/C24H24N2O5S2/c1-10-5-2-3-6-11(10)15-16-12-9-13(19(16)32-21-20(15)33-24(31)25-21)18-17(12)22(29)26(23(18)30)8-4-7-14(27)28/h2-3,5-6,12-13,15-19H,4,7-9H2,1H3,(H,25,31)(H,27,28)/t12-,13+,15+,16+,17+,18+,19-/m1/s1.
What are the key properties of 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid?
4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid has a molecular weight of 484.60 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,9R,10S,11S,12S,16R)-9-(2-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is sourced from PubChem (CID 124711948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).