3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

C31H35N3O7S2 — CID 19255847

IUPAC3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)N4CCCCC4)c2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C31H35N3O7S2/c1-14(2)24(30(38)39)34-28(36)22-17-12-18(23(22)29(34)37)25-21(17)20(26-27(42-25)32-31(40)43-26)15-7-6-8-16(11-15)41-13-19(35)33-9-4-3-5-10-33/h6-8,11,14,17-18,20-25H,3-5,9-10,12-13H2,1-2H3,(H,32,40)(H,38,39)
InChIKeyZVGGVZVQZCPHOA-UHFFFAOYSA-N
MW625.77 g/mol
LogP3.41
Rot. Bonds7

About 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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 19255847) has the molecular formula C31H35N3O7S2 and a molecular weight of 625.77 g/mol. Its IUPAC name is 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
PubChem CID19255847
Molecular FormulaC31H35N3O7S2
Molecular Weight625.77 g/mol
Exact Mass625.19
IUPAC Name3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
SMILESCC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)N4CCCCC4)c2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C31H35N3O7S2/c1-14(2)24(30(38)39)34-28(36)22-17-12-18(23(22)29(34)37)25-21(17)20(26-27(42-25)32-31(40)43-26)15-7-6-8-16(11-15)41-13-19(35)33-9-4-3-5-10-33/h6-8,11,14,17-18,20-25H,3-5,9-10,12-13H2,1-2H3,(H,32,40)(H,38,39)
InChIKeyZVGGVZVQZCPHOA-UHFFFAOYSA-N
XLogP3.41
TPSA137.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,9S,11S)-14-(4-fluorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 43851541
3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-[2-(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 19255850
(9S)-14-(4-chlorophenyl)-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78581303
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
3-methyl-2-[(9S)-9-[2-(2-morpholin-4-yl-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 19255902
3-[(9S)-9-[3-(2-morpholin-4-yl-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 19255470
(2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(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-14-yl]-3-methylbutanoic acid
CID 124825375
14-(1-oxo-1-piperidin-1-ylpropan-2-yl)-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 18861810
2-[(9S)-9-[3-[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]propanoic acid
CID 19255352
2-[(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 19255349
(9S)-14-(4-chlorophenyl)-9-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78581304
(1R,2R,9R,10R,11S,12S,16R)-14-(4-methoxyphenyl)-9-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19253185

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)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 19255847) is 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)N4CCCCC4)c2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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 ZVGGVZVQZCPHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O7S2/c1-14(2)24(30(38)39)34-28(36)22-17-12-18(23(22)29(34)37)25-21(17)20(26-27(42-25)32-31(40)43-26)15-7-6-8-16(11-15)41-13-19(35)33-9-4-3-5-10-33/h6-8,11,14,17-18,20-25H,3-5,9-10,12-13H2,1-2H3,(H,32,40)(H,38,39).
What are the key properties of 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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 625.77 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-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 19255847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).