4-[(9S)-9-[3-[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]butanoic acid

C31H27Cl2N3O7S2 — CID 19255605

IUPAC4-[(9S)-9-[3-[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]butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)c2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C31H27Cl2N3O7S2/c32-18-7-6-14(10-19(18)33)34-20(37)12-43-15-4-1-3-13(9-15)22-23-16-11-17(26(23)44-28-27(22)45-31(42)35-28)25-24(16)29(40)36(30(25)41)8-2-5-21(38)39/h1,3-4,6-7,9-10,16-17,22-26H,2,5,8,11-12H2,(H,34,37)(H,35,42)(H,38,39)
InChIKeyYNIQDCYXHTVISQ-UHFFFAOYSA-N
MW688.61 g/mol
LogP5.10
Rot. Bonds9

About 4-[(9S)-9-[3-[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]butanoic acid

4-[(9S)-9-[3-[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]butanoic acid (PubChem CID 19255605) has the molecular formula C31H27Cl2N3O7S2 and a molecular weight of 688.61 g/mol. Its IUPAC name is 4-[(9S)-9-[3-[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]butanoic acid.

Molecular Properties

Compound Name4-[(9S)-9-[3-[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]butanoic acid
PubChem CID19255605
Molecular FormulaC31H27Cl2N3O7S2
Molecular Weight688.61 g/mol
Exact Mass687.07
IUPAC Name4-[(9S)-9-[3-[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]butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)c2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C31H27Cl2N3O7S2/c32-18-7-6-14(10-19(18)33)34-20(37)12-43-15-4-1-3-13(9-15)22-23-16-11-17(26(23)44-28-27(22)45-31(42)35-28)25-24(16)29(40)36(30(25)41)8-2-5-21(38)39/h1,3-4,6-7,9-10,16-17,22-26H,2,5,8,11-12H2,(H,34,37)(H,35,42)(H,38,39)
InChIKeyYNIQDCYXHTVISQ-UHFFFAOYSA-N
XLogP5.10
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.61
LogP ≤ 55.10
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 4-[(9S)-9-[3-[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]butanoic acid with MolForge

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Related Compounds

6-[(9S)-6,13,15-trioxo-9-[3-[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]hexanoic acid
CID 19255718
N-(3,4-dichlorophenyl)-2-[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]acetamide
CID 43851281
ethyl 4-[(9S)-9-[3-[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]benzoate
CID 78581288
2-[(9S)-9-[3-[2-(3-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]acetic acid
CID 19255222
2-[(9S)-6,13,15-trioxo-9-[3-[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]acetic acid
CID 19255214
3-[(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 19255475
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
4-[(1R,2R,9S,10R,11R,12R,16S)-6,13,15-trioxo-9-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 98150378
4-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-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 124780771
2-[3-[(9S)-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-(4-hydroxyphenyl)acetamide
CID 78581510
2-[3-[(1R,9S,11S)-14-(4-bromophenyl)-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-chlorophenyl)acetamide
CID 43850527
4-[(9S)-9-[4-[2-(4-fluoroanilino)-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]butanoic acid
CID 19255609

Frequently Asked Questions

What is the IUPAC name of 4-[(9S)-9-[3-[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]butanoic acid?
The IUPAC name of 4-[(9S)-9-[3-[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]butanoic acid (CID 19255605) is 4-[(9S)-9-[3-[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]butanoic acid.
What is the SMILES notation for 4-[(9S)-9-[3-[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]butanoic acid?
The canonical SMILES for 4-[(9S)-9-[3-[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]butanoic acid is O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cccc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)c2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 4-[(9S)-9-[3-[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]butanoic acid?
The InChIKey is YNIQDCYXHTVISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O7S2/c32-18-7-6-14(10-19(18)33)34-20(37)12-43-15-4-1-3-13(9-15)22-23-16-11-17(26(23)44-28-27(22)45-31(42)35-28)25-24(16)29(40)36(30(25)41)8-2-5-21(38)39/h1,3-4,6-7,9-10,16-17,22-26H,2,5,8,11-12H2,(H,34,37)(H,35,42)(H,38,39).
What are the key properties of 4-[(9S)-9-[3-[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]butanoic acid?
4-[(9S)-9-[3-[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]butanoic acid has a molecular weight of 688.61 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9S)-9-[3-[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]butanoic acid is sourced from PubChem (CID 19255605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).