4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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

C31H29ClN2O7S2 — CID 19252027

IUPAC4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C31H29ClN2O7S2/c1-40-20-11-15(7-8-19(20)41-13-14-4-2-5-16(32)10-14)22-23-17-12-18(26(23)42-28-27(22)43-31(39)33-28)25-24(17)29(37)34(30(25)38)9-3-6-21(35)36/h2,4-5,7-8,10-11,17-18,22-26H,3,6,9,12-13H2,1H3,(H,33,39)(H,35,36)
InChIKeyGEGUGZAPEFQCLW-UHFFFAOYSA-N
MW641.17 g/mol
LogP5.02
Rot. Bonds9

About 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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

4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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 (PubChem CID 19252027) has the molecular formula C31H29ClN2O7S2 and a molecular weight of 641.17 g/mol. Its IUPAC name is 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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.

Molecular Properties

Compound Name4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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
PubChem CID19252027
Molecular FormulaC31H29ClN2O7S2
Molecular Weight641.17 g/mol
Exact Mass640.11
IUPAC Name4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C31H29ClN2O7S2/c1-40-20-11-15(7-8-19(20)41-13-14-4-2-5-16(32)10-14)22-23-17-12-18(26(23)42-28-27(22)43-31(39)33-28)25-24(17)29(37)34(30(25)38)9-3-6-21(35)36/h2,4-5,7-8,10-11,17-18,22-26H,3,6,9,12-13H2,1H3,(H,33,39)(H,35,36)
InChIKeyGEGUGZAPEFQCLW-UHFFFAOYSA-N
XLogP5.02
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 55.02
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'}

Analyze 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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 with MolForge

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Related Compounds

4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]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 19252040
4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-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 98151817
4-[(1S,2R,9R,10S,11S,12S,16S)-9-(4-hydroxy-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 124818266
3-[(1S,2R,9R,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-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 124711890
6-[9-[3-methoxy-4-(2-methylpropoxy)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]hexanoic acid
CID 16558063
3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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 19251996
6-[(9S)-9-[4-(2-anilino-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]hexanoic acid
CID 19255732
6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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 19252092
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
2-[(1R,2R,9R,10R,11R,12R,16S)-9-[4-[(2,4-dichlorophenoxy)methyl]-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]acetic acid
CID 99662993
2-[(1R,2S,9S,10R,11S,12S,16R)-9-(3,4-dimethoxyphenyl)-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 99729396
(9S)-14-(4-chlorophenyl)-9-[3-methoxy-4-[(3-methylphenyl)methoxy]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 78579142

Frequently Asked Questions

What is the IUPAC name of 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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?
The IUPAC name of 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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 19252027) is 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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.
What is the SMILES notation for 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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?
The canonical SMILES for 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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 is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C23)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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?
The InChIKey is GEGUGZAPEFQCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O7S2/c1-40-20-11-15(7-8-19(20)41-13-14-4-2-5-16(32)10-14)22-23-17-12-18(26(23)42-28-27(22)43-31(39)33-28)25-24(17)29(37)34(30(25)38)9-3-6-21(35)36/h2,4-5,7-8,10-11,17-18,22-26H,3,6,9,12-13H2,1H3,(H,33,39)(H,35,36).
What are the key properties of 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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?
4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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 has a molecular weight of 641.17 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9S)-9-[4-[(3-chlorophenyl)methoxy]-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 is sourced from PubChem (CID 19252027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).