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

C30H24BrCl2N3O7S2 — CID 19255569

IUPAC3-[(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
SMILESO=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)c(Cl)c2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C30H24BrCl2N3O7S2/c31-11-1-4-18(43-10-19(37)34-12-2-3-16(32)17(33)8-12)13(7-11)21-22-14-9-15(25(22)44-27-26(21)45-30(42)35-27)24-23(14)28(40)36(29(24)41)6-5-20(38)39/h1-4,7-8,14-15,21-25H,5-6,9-10H2,(H,34,37)(H,35,42)(H,38,39)
InChIKeyRYHXXXPAHHZASV-UHFFFAOYSA-N
MW753.48 g/mol
LogP5.47
Rot. Bonds8

About 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

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 (PubChem CID 19255569) has the molecular formula C30H24BrCl2N3O7S2 and a molecular weight of 753.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID19255569
Molecular FormulaC30H24BrCl2N3O7S2
Molecular Weight753.48 g/mol
Exact Mass750.96
IUPAC Name3-[(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
SMILESO=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)c(Cl)c2)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C30H24BrCl2N3O7S2/c31-11-1-4-18(43-10-19(37)34-12-2-3-16(32)17(33)8-12)13(7-11)21-22-14-9-15(25(22)44-27-26(21)45-30(42)35-27)24-23(14)28(40)36(29(24)41)6-5-20(38)39/h1-4,7-8,14-15,21-25H,5-6,9-10H2,(H,34,37)(H,35,42)(H,38,39)
InChIKeyRYHXXXPAHHZASV-UHFFFAOYSA-N
XLogP5.47
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.48
LogP ≤ 55.47
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-[(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 with MolForge

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Related Compounds

2-[4-bromo-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]-N-(3,4-dichlorophenyl)acetamide
CID 19252547
2-[(9S)-9-[5-bromo-2-[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 19255312
3-[(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]propanoic acid
CID 19255540
3-[(9S)-9-[5-bromo-2-(2-ethoxy-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 19255566
N-(3,4-dichlorophenyl)-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 43851353
2-[4-bromo-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]-N-phenylacetamide
CID 43851372
2-[4-bromo-2-[(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]phenoxy]-N-(4-chlorophenyl)acetamide
CID 78581741
6-[(9S)-9-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-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]hexanoic acid
CID 19255786
3-[(9S)-9-[5-bromo-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]propanoic acid
CID 19255560
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
2-[(9S)-9-[5-chloro-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]acetic acid
CID 19255298
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)Nc2ccc(Cl)c(Cl)c2)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 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?
The InChIKey is RYHXXXPAHHZASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrCl2N3O7S2/c31-11-1-4-18(43-10-19(37)34-12-2-3-16(32)17(33)8-12)13(7-11)21-22-14-9-15(25(22)44-27-26(21)45-30(42)35-27)24-23(14)28(40)36(29(24)41)6-5-20(38)39/h1-4,7-8,14-15,21-25H,5-6,9-10H2,(H,34,37)(H,35,42)(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 753.48 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19255569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).