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

C23H22N2O6S2 — CID 98146610

IUPAC3-[(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
SMILESCOc1ccc([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/C23H22N2O6S2/c1-31-10-4-2-9(3-5-10)14-15-11-8-12(18(15)32-20-19(14)33-23(30)24-20)17-16(11)21(28)25(22(17)29)7-6-13(26)27/h2-5,11-12,14-18H,6-8H2,1H3,(H,24,30)(H,26,27)/t11-,12+,14+,15+,16+,17+,18-/m0/s1
InChIKeyYWCKXCYCFNVUGT-RYCULTNHSA-N
MW486.57 g/mol
LogP2.39
Rot. Bonds5

About 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

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 (PubChem CID 98146610) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID98146610
Molecular FormulaC23H22N2O6S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Name3-[(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
SMILESCOc1ccc([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/C23H22N2O6S2/c1-31-10-4-2-9(3-5-10)14-15-11-8-12(18(15)32-20-19(14)33-23(30)24-20)17-16(11)21(28)25(22(17)29)7-6-13(26)27/h2-5,11-12,14-18H,6-8H2,1H3,(H,24,30)(H,26,27)/t11-,12+,14+,15+,16+,17+,18-/m0/s1
InChIKeyYWCKXCYCFNVUGT-RYCULTNHSA-N
XLogP2.39
TPSA116.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-[(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
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
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
3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3-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 124767587
3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 19251977
3-[(1S,2R,9R,10R,11S,12S,16R)-9-(4-hydroxy-3,5-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 124762744
3-[(9S)-9-(4-hydroxy-3,5-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 19251953
3-[(9S)-9-[4-[(4-chlorophenyl)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]propanoic acid
CID 19251979
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([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,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?
The InChIKey is YWCKXCYCFNVUGT-RYCULTNHSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-31-10-4-2-9(3-5-10)14-15-11-8-12(18(15)32-20-19(14)33-23(30)24-20)17-16(11)21(28)25(22(17)29)7-6-13(26)27/h2-5,11-12,14-18H,6-8H2,1H3,(H,24,30)(H,26,27)/t11-,12+,14+,15+,16+,17+,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.57 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98146610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).