2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid

C33H34N4O10S3 — CID 19255864

IUPAC2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C33H34N4O10S3/c1-13(2)26(32(41)42)37-30(39)24-17-11-18(25(24)31(37)40)27-23(17)22(28-29(48-27)36-33(43)49-28)14-4-9-19(20(10-14)46-3)47-12-21(38)35-15-5-7-16(8-6-15)50(34,44)45/h4-10,13,17-18,22-27H,11-12H2,1-3H3,(H,35,38)(H,36,43)(H,41,42)(H2,34,44,45)
InChIKeyLXJNRANRQCDOFY-UHFFFAOYSA-N
MW742.85 g/mol
LogP2.69
Rot. Bonds10

About 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid

2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid (PubChem CID 19255864) has the molecular formula C33H34N4O10S3 and a molecular weight of 742.85 g/mol. Its IUPAC name is 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid
PubChem CID19255864
Molecular FormulaC33H34N4O10S3
Molecular Weight742.85 g/mol
Exact Mass742.14
IUPAC Name2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C33H34N4O10S3/c1-13(2)26(32(41)42)37-30(39)24-17-11-18(25(24)31(37)40)27-23(17)22(28-29(48-27)36-33(43)49-28)14-4-9-19(20(10-14)46-3)47-12-21(38)35-15-5-7-16(8-6-15)50(34,44)45/h4-10,13,17-18,22-27H,11-12H2,1-3H3,(H,35,38)(H,36,43)(H,41,42)(H2,34,44,45)
InChIKeyLXJNRANRQCDOFY-UHFFFAOYSA-N
XLogP2.69
TPSA215.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-methoxy-4-[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]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]-3-methylbutanoic acid
CID 19255869
3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-(4-sulfamoylanilino)ethoxy]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 19255846
2-[(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]-3-methylbutanoic acid
CID 19255918
2-[(9S)-9-[3-ethoxy-4-[2-(4-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]-3-methylbutanoic acid
CID 19255878
2-[(9S)-9-[3-methoxy-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 19255873
2-[2-ethoxy-4-[(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-sulfamoylphenyl)acetamide
CID 19253364
2-[(9S)-9-[5-bromo-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]-3-methylbutanoic acid
CID 19255939
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
3-[(9S)-9-[4-[2-(4-hydroxyanilino)-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]propanoic acid
CID 19255491
N-(4-fluorophenyl)-2-[4-[(9S)-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]-2-methoxyphenoxy]acetamide
CID 78580767
2-[2-methoxy-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-methylphenyl)acetamide
CID 43851302

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid?
The IUPAC name of 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid (CID 19255864) is 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid?
The canonical SMILES for 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid?
The InChIKey is LXJNRANRQCDOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O10S3/c1-13(2)26(32(41)42)37-30(39)24-17-11-18(25(24)31(37)40)27-23(17)22(28-29(48-27)36-33(43)49-28)14-4-9-19(20(10-14)46-3)47-12-21(38)35-15-5-7-16(8-6-15)50(34,44)45/h4-10,13,17-18,22-27H,11-12H2,1-3H3,(H,35,38)(H,36,43)(H,41,42)(H2,34,44,45).
What are the key properties of 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid?
2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid has a molecular weight of 742.85 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid is sourced from PubChem (CID 19255864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).