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

C26H28N2O5S2 — CID 98151951

IUPAC6-[(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
SMILESCc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1
InChIInChI=1S/C26H28N2O5S2/c1-12-6-8-13(9-7-12)17-18-14-11-15(21(18)34-23-22(17)35-26(33)27-23)20-19(14)24(31)28(25(20)32)10-4-2-3-5-16(29)30/h6-9,14-15,17-21H,2-5,10-11H2,1H3,(H,27,33)(H,29,30)/t14-,15+,17-,18+,19+,20+,21-/m0/s1
InChIKeyOTAYLNSGWFNFGL-SKXRWJGOSA-N
MW512.65 g/mol
LogP3.86
Rot. Bonds7

About 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

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 (PubChem CID 98151951) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID98151951
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC Name6-[(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
SMILESCc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1
InChIInChI=1S/C26H28N2O5S2/c1-12-6-8-13(9-7-12)17-18-14-11-15(21(18)34-23-22(17)35-26(33)27-23)20-19(14)24(31)28(25(20)32)10-4-2-3-5-16(29)30/h6-9,14-15,17-21H,2-5,10-11H2,1H3,(H,27,33)(H,29,30)/t14-,15+,17-,18+,19+,20+,21-/m0/s1
InChIKeyOTAYLNSGWFNFGL-SKXRWJGOSA-N
XLogP3.86
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
6-[(1R,2S,9R,10R,11R,12R,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]hexanoic acid
CID 98176415
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
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
4-[(9S)-9-[4-[(4-methylphenyl)methoxy]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]butanoic acid
CID 19252037
4-[(1S,2R,9R,10S,11S,12S,16R)-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]butanoic acid
CID 124764669
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
6-[(1S,2S,9R,10S,11R,12S,16S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 2146295
6-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)hexanoic acid
CID 4897150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]45)[C@H]23)cc1.
What is the InChIKey of 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?
The InChIKey is OTAYLNSGWFNFGL-SKXRWJGOSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-12-6-8-13(9-7-12)17-18-14-11-15(21(18)34-23-22(17)35-26(33)27-23)20-19(14)24(31)28(25(20)32)10-4-2-3-5-16(29)30/h6-9,14-15,17-21H,2-5,10-11H2,1H3,(H,27,33)(H,29,30)/t14-,15+,17-,18+,19+,20+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 512.65 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98151951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).