3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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

C26H28N2O5S2 — CID 98152040

IUPAC3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1
InChIInChI=1S/C26H28N2O5S2/c1-26(2,3)12-6-4-11(5-7-12)16-17-13-10-14(20(17)34-22-21(16)35-25(33)27-22)19-18(13)23(31)28(24(19)32)9-8-15(29)30/h4-7,13-14,16-20H,8-10H2,1-3H3,(H,27,33)(H,29,30)/t13-,14+,16-,17+,18+,19+,20-/m0/s1
InChIKeyBEBVCKBJFBLMJS-CBAVKNIESA-N
MW512.65 g/mol
LogP3.68
Rot. Bonds4

About 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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

3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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 (PubChem CID 98152040) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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.

Molecular Properties

Compound Name3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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
PubChem CID98152040
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC Name3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1
InChIInChI=1S/C26H28N2O5S2/c1-26(2,3)12-6-4-11(5-7-12)16-17-13-10-14(20(17)34-22-21(16)35-25(33)27-22)19-18(13)23(31)28(24(19)32)9-8-15(29)30/h4-7,13-14,16-20H,8-10H2,1-3H3,(H,27,33)(H,29,30)/t13-,14+,16-,17+,18+,19+,20-/m0/s1
InChIKeyBEBVCKBJFBLMJS-CBAVKNIESA-N
XLogP3.68
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.68
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 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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 with MolForge

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Related Compounds

3-[(1R,2S,9S,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-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 98150297
3-[(1R,2S,9R,10R,11S,12S,16S)-9-(4-hydroxyphenyl)-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 124727791
3-[(1R,2S,9S,10R,11R,12R,16S)-9-(4-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 98146610
3-[(1S,2R,9R,10R,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-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 124765136
methyl 2-[9-(4-tert-butylphenyl)-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]acetate
CID 18861720
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
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
3-[(1S,2R,9R,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-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 124711890
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
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
6-[(9S)-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]hexanoic acid
CID 19252069

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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?
The IUPAC name of 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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 98152040) is 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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.
What is the SMILES notation for 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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?
The canonical SMILES for 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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 is CC(C)(C)c1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1.
What is the InChIKey of 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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?
The InChIKey is BEBVCKBJFBLMJS-CBAVKNIESA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-26(2,3)12-6-4-11(5-7-12)16-17-13-10-14(20(17)34-22-21(16)35-25(33)27-22)19-18(13)23(31)28(24(19)32)9-8-15(29)30/h4-7,13-14,16-20H,8-10H2,1-3H3,(H,27,33)(H,29,30)/t13-,14+,16-,17+,18+,19+,20-/m0/s1.
What are the key properties of 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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?
3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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 has a molecular weight of 512.65 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,9R,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-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 is sourced from PubChem (CID 98152040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).