3-methyl-2-[(9S)-9-[2-[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]butanoic acid

C33H33N3O7S2 — CID 19255896

IUPAC3-methyl-2-[(9S)-9-[2-[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]butanoic acid
SMILESCc1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)cc1
InChIInChI=1S/C33H33N3O7S2/c1-14(2)26(32(40)41)36-30(38)24-18-12-19(25(24)31(36)39)27-23(18)22(28-29(44-27)35-33(42)45-28)17-6-4-5-7-20(17)43-13-21(37)34-16-10-8-15(3)9-11-16/h4-11,14,18-19,22-27H,12-13H2,1-3H3,(H,34,37)(H,35,42)(H,40,41)
InChIKeyYJWMWXIHQGPDJG-UHFFFAOYSA-N
MW647.78 g/mol
LogP4.34
Rot. Bonds8

About 3-methyl-2-[(9S)-9-[2-[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]butanoic acid

3-methyl-2-[(9S)-9-[2-[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]butanoic acid (PubChem CID 19255896) has the molecular formula C33H33N3O7S2 and a molecular weight of 647.78 g/mol. Its IUPAC name is 3-methyl-2-[(9S)-9-[2-[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]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(9S)-9-[2-[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]butanoic acid
PubChem CID19255896
Molecular FormulaC33H33N3O7S2
Molecular Weight647.78 g/mol
Exact Mass647.18
IUPAC Name3-methyl-2-[(9S)-9-[2-[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]butanoic acid
SMILESCc1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)cc1
InChIInChI=1S/C33H33N3O7S2/c1-14(2)26(32(40)41)36-30(38)24-18-12-19(25(24)31(36)39)27-23(18)22(28-29(44-27)35-33(42)45-28)17-6-4-5-7-20(17)43-13-21(37)34-16-10-8-15(3)9-11-16/h4-11,14,18-19,22-27H,12-13H2,1-3H3,(H,34,37)(H,35,42)(H,40,41)
InChIKeyYJWMWXIHQGPDJG-UHFFFAOYSA-N
XLogP4.34
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.78
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(9S)-9-[2-[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]butanoic acid with MolForge

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Related Compounds

2-[(9S)-9-[2-[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]propanoic acid
CID 19255392
3-methyl-2-[(9S)-6,13,15-trioxo-9-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]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 19255898
2-[(9S)-9-[2-[2-(4-fluoroanilino)-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 19255393
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-[2-(2-anilino-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]-4-methylpentanoic acid
CID 19256020
2-[(9S)-9-[5-bromo-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]-3-methylbutanoic acid
CID 19255946
N-(4-fluorophenyl)-2-[2-[(1R,9S,11S)-14-(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-9-yl]phenoxy]acetamide
CID 43850457
N-(4-fluorophenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(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-9-yl]phenoxy]acetamide
CID 19252497
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
N-(4-hydroxyphenyl)-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-14-(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-9-yl]phenoxy]acetamide
CID 19252505
2-[(9S)-9-[5-bromo-2-[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]propanoic acid
CID 19255428
ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[2-[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]benzoate
CID 19252874

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(9S)-9-[2-[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]butanoic acid?
The IUPAC name of 3-methyl-2-[(9S)-9-[2-[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]butanoic acid (CID 19255896) is 3-methyl-2-[(9S)-9-[2-[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]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(9S)-9-[2-[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]butanoic acid?
The canonical SMILES for 3-methyl-2-[(9S)-9-[2-[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]butanoic acid is Cc1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)cc1.
What is the InChIKey of 3-methyl-2-[(9S)-9-[2-[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]butanoic acid?
The InChIKey is YJWMWXIHQGPDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O7S2/c1-14(2)26(32(40)41)36-30(38)24-18-12-19(25(24)31(36)39)27-23(18)22(28-29(44-27)35-33(42)45-28)17-6-4-5-7-20(17)43-13-21(37)34-16-10-8-15(3)9-11-16/h4-11,14,18-19,22-27H,12-13H2,1-3H3,(H,34,37)(H,35,42)(H,40,41).
What are the key properties of 3-methyl-2-[(9S)-9-[2-[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]butanoic acid?
3-methyl-2-[(9S)-9-[2-[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]butanoic acid has a molecular weight of 647.78 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(9S)-9-[2-[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]butanoic acid is sourced from PubChem (CID 19255896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).