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

C33H33N3O7S2 — CID 19256020

IUPAC2-[(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
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2ccccc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C33H33N3O7S2/c1-15(2)12-20(32(40)41)36-30(38)25-18-13-19(26(25)31(36)39)27-24(18)23(28-29(44-27)35-33(42)45-28)17-10-6-7-11-21(17)43-14-22(37)34-16-8-4-3-5-9-16/h3-11,15,18-20,23-27H,12-14H2,1-2H3,(H,34,37)(H,35,42)(H,40,41)
InChIKeyMDMVJQHWYQYLPE-UHFFFAOYSA-N
MW647.78 g/mol
LogP4.43
Rot. Bonds9

About 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

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 (PubChem CID 19256020) has the molecular formula C33H33N3O7S2 and a molecular weight of 647.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID19256020
Molecular FormulaC33H33N3O7S2
Molecular Weight647.78 g/mol
Exact Mass647.18
IUPAC Name2-[(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
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2ccccc2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C33H33N3O7S2/c1-15(2)12-20(32(40)41)36-30(38)25-18-13-19(26(25)31(36)39)27-24(18)23(28-29(44-27)35-33(42)45-28)17-10-6-7-11-21(17)43-14-22(37)34-16-8-4-3-5-9-16/h3-11,15,18-20,23-27H,12-14H2,1-2H3,(H,34,37)(H,35,42)(H,40,41)
InChIKeyMDMVJQHWYQYLPE-UHFFFAOYSA-N
XLogP4.43
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.78
LogP ≤ 54.43
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 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 with MolForge

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Related Compounds

4-methyl-2-[(9S)-9-[2-[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]pentanoic acid
CID 19256035
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-[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)-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
N-phenyl-2-[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]acetamide
CID 19253376
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
(2R)-2-[(1S,2R,9R,10S,11S,12R,16R)-9-(2-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]-4-methylpentanoic acid
CID 98176346
2-[(9S)-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]-N-phenylacetamide
CID 19250188
3-[(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]propanoic acid
CID 19255525
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
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
N-[3-(trifluoromethyl)phenyl]-2-[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]acetamide
CID 43851340

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2ccccc2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 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?
The InChIKey is MDMVJQHWYQYLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O7S2/c1-15(2)12-20(32(40)41)36-30(38)25-18-13-19(26(25)31(36)39)27-24(18)23(28-29(44-27)35-33(42)45-28)17-10-6-7-11-21(17)43-14-22(37)34-16-8-4-3-5-9-16/h3-11,15,18-20,23-27H,12-14H2,1-2H3,(H,34,37)(H,35,42)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 647.78 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19256020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).