2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid

C32H31N3O8S2 — CID 19255259

IUPAC2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid
SMILESCCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C32H31N3O8S2/c1-3-42-20-10-15(8-9-19(20)43-13-21(36)33-18-7-5-4-6-14(18)2)23-24-16-11-17(27(24)44-29-28(23)45-32(41)34-29)26-25(16)30(39)35(31(26)40)12-22(37)38/h4-10,16-17,23-27H,3,11-13H2,1-2H3,(H,33,36)(H,34,41)(H,37,38)
InChIKeyMDRDDMXPCIHGGV-UHFFFAOYSA-N
MW649.75 g/mol
LogP3.72
Rot. Bonds9

About 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid

2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid (PubChem CID 19255259) has the molecular formula C32H31N3O8S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid.

Molecular Properties

Compound Name2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid
PubChem CID19255259
Molecular FormulaC32H31N3O8S2
Molecular Weight649.75 g/mol
Exact Mass649.16
IUPAC Name2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid
SMILESCCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C32H31N3O8S2/c1-3-42-20-10-15(8-9-19(20)43-13-21(36)33-18-7-5-4-6-14(18)2)23-24-16-11-17(27(24)44-29-28(23)45-32(41)34-29)26-25(16)30(39)35(31(26)40)12-22(37)38/h4-10,16-17,23-27H,3,11-13H2,1-2H3,(H,33,36)(H,34,41)(H,37,38)
InChIKeyMDRDDMXPCIHGGV-UHFFFAOYSA-N
XLogP3.72
TPSA155.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.75
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid with MolForge

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Related Compounds

2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]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]acetic acid
CID 19255250
2-[(9S)-9-[4-(2-anilino-2-oxoethoxy)-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]acetic acid
CID 19255228
2-[(9S)-9-[3-ethoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]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]-3-methylbutanoic acid
CID 19255891
2-[4-[(9S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide
CID 78581890
3-[(9S)-9-[3-[2-(2-methylanilino)-2-oxoethoxy]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 19255475
2-[(1R,2R,9S,10R,11R,12R,16S)-9-(3-ethoxy-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]acetic acid
CID 98151977
2-[(1S,2R,9R,10R,11S,12S,16S)-9-(3-ethoxy-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]acetic acid
CID 124719729
2-[(9S)-9-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]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]-4-methylpentanoic acid
CID 19256012
2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 43851329
2-[2-ethoxy-4-[(1R,9S,11S)-6,13,15-trioxo-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 43851459
4-[(9S)-9-[4-[2-(2-methylanilino)-2-oxoethoxy]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 19255583
4-[(9S)-9-[3-ethoxy-4-[2-(4-hydroxyanilino)-2-oxoethoxy]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 19255635

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid?
The IUPAC name of 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid (CID 19255259) is 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid.
What is the SMILES notation for 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid?
The canonical SMILES for 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid is CCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)O)C(=O)C45)C23)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid?
The InChIKey is MDRDDMXPCIHGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O8S2/c1-3-42-20-10-15(8-9-19(20)43-13-21(36)33-18-7-5-4-6-14(18)2)23-24-16-11-17(27(24)44-29-28(23)45-32(41)34-29)26-25(16)30(39)35(31(26)40)12-22(37)38/h4-10,16-17,23-27H,3,11-13H2,1-2H3,(H,33,36)(H,34,41)(H,37,38).
What are the key properties of 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid?
2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid has a molecular weight of 649.75 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-9-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]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]acetic acid is sourced from PubChem (CID 19255259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).