6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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

C33H32ClN3O7S2 — CID 19255786

IUPAC6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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
SMILESO=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Cl)ccc2OCC(=O)Nc2ccccc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C33H32ClN3O7S2/c34-16-10-11-21(44-15-22(38)35-17-7-3-1-4-8-17)18(13-16)24-25-19-14-20(28(25)45-30-29(24)46-33(43)36-30)27-26(19)31(41)37(32(27)42)12-6-2-5-9-23(39)40/h1,3-4,7-8,10-11,13,19-20,24-28H,2,5-6,9,12,14-15H2,(H,35,38)(H,36,43)(H,39,40)
InChIKeyOZTCYDFAASZXDG-UHFFFAOYSA-N
MW682.22 g/mol
LogP5.23
Rot. Bonds11

About 6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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 19255786) has the molecular formula C33H32ClN3O7S2 and a molecular weight of 682.22 g/mol. Its IUPAC name is 6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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 CID19255786
Molecular FormulaC33H32ClN3O7S2
Molecular Weight682.22 g/mol
Exact Mass681.14
IUPAC Name6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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
SMILESO=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Cl)ccc2OCC(=O)Nc2ccccc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C33H32ClN3O7S2/c34-16-10-11-21(44-15-22(38)35-17-7-3-1-4-8-17)18(13-16)24-25-19-14-20(28(25)45-30-29(24)46-33(43)36-30)27-26(19)31(41)37(32(27)42)12-6-2-5-9-23(39)40/h1,3-4,7-8,10-11,13,19-20,24-28H,2,5-6,9,12,14-15H2,(H,35,38)(H,36,43)(H,39,40)
InChIKeyOZTCYDFAASZXDG-UHFFFAOYSA-N
XLogP5.23
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.22
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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

3-[(9S)-9-[5-chloro-2-[2-oxo-2-(4-sulfamoylanilino)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]propanoic acid
CID 19255540
2-[(9S)-9-[5-chloro-2-[2-(naphthalen-2-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]acetic acid
CID 19255298
6-[(9S)-9-[2-[2-(4-methoxyanilino)-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]hexanoic acid
CID 19255777
6-[(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]hexanoic acid
CID 19255732
2-[4-chloro-2-[(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-fluorophenyl)acetamide
CID 43851357
2-[4-chloro-2-[(1R,2R,9R,10R,11S,12S,16R)-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-methoxyphenyl)acetamide
CID 19253403
2-[4-chloro-2-[(1R,2R,9R,10R,11S,12S,16R)-14-(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-9-yl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 19253649
2-[4-chloro-2-[(1R,9S,11S)-14-(4-chlorophenyl)-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]phenoxy]-N-(3-methylphenyl)acetamide
CID 43850736
3-[(9S)-9-[5-bromo-2-[2-(3,4-dichloroanilino)-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 19255569
3-[(9S)-9-[5-chloro-2-[(3-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 19251996
ethyl 4-[[2-[4-chloro-2-[(1R,2R,9R,10R,11S,12S,16R)-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]acetyl]amino]benzoate
CID 19253399
2-[4-bromo-2-[(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-phenylacetamide
CID 43851372

Frequently Asked Questions

What is the IUPAC name of 6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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 19255786) is 6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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 O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Cl)ccc2OCC(=O)Nc2ccccc2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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 OZTCYDFAASZXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3O7S2/c34-16-10-11-21(44-15-22(38)35-17-7-3-1-4-8-17)18(13-16)24-25-19-14-20(28(25)45-30-29(24)46-33(43)36-30)27-26(19)31(41)37(32(27)42)12-6-2-5-9-23(39)40/h1,3-4,7-8,10-11,13,19-20,24-28H,2,5-6,9,12,14-15H2,(H,35,38)(H,36,43)(H,39,40).
What are the key properties of 6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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 682.22 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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 19255786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).