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

C37H35N3O7S2 — CID 19256035

IUPAC4-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
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2cccc4ccccc24)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C37H35N3O7S2/c1-17(2)14-24(36(44)45)40-34(42)29-21-15-22(30(29)35(40)43)31-28(21)27(32-33(48-31)39-37(46)49-32)20-11-5-6-13-25(20)47-16-26(41)38-23-12-7-9-18-8-3-4-10-19(18)23/h3-13,17,21-22,24,27-31H,14-16H2,1-2H3,(H,38,41)(H,39,46)(H,44,45)
InChIKeyXKALSXYFUAFLII-UHFFFAOYSA-N
MW697.84 g/mol
LogP5.58
Rot. Bonds9

About 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

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 (PubChem CID 19256035) has the molecular formula C37H35N3O7S2 and a molecular weight of 697.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID19256035
Molecular FormulaC37H35N3O7S2
Molecular Weight697.84 g/mol
Exact Mass697.19
IUPAC Name4-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
SMILESCC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2cccc4ccccc24)c2sc(=O)[nH]c2SC31
InChIInChI=1S/C37H35N3O7S2/c1-17(2)14-24(36(44)45)40-34(42)29-21-15-22(30(29)35(40)43)31-28(21)27(32-33(48-31)39-37(46)49-32)20-11-5-6-13-25(20)47-16-26(41)38-23-12-7-9-18-8-3-4-10-19(18)23/h3-13,17,21-22,24,27-31H,14-16H2,1-2H3,(H,38,41)(H,39,46)(H,44,45)
InChIKeyXKALSXYFUAFLII-UHFFFAOYSA-N
XLogP5.58
TPSA145.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 55.58
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-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-naphthalen-1-yl-2-[2-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-[2-(trifluoromethyl)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 19253517
(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-[3-ethoxy-4-[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]-3-methylbutanoic acid
CID 19255891
2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid
CID 19255873
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
N-naphthalen-1-yl-2-[2-[(1R,9S,11S)-14-(4-nitrophenyl)-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]acetamide
CID 43850973
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
3-[(9S)-6,13,15-trioxo-9-[2-[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]propanoic acid
CID 19255526
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2OCC(=O)Nc2cccc4ccccc24)c2sc(=O)[nH]c2SC31.
What is the InChIKey of 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?
The InChIKey is XKALSXYFUAFLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O7S2/c1-17(2)14-24(36(44)45)40-34(42)29-21-15-22(30(29)35(40)43)31-28(21)27(32-33(48-31)39-37(46)49-32)20-11-5-6-13-25(20)47-16-26(41)38-23-12-7-9-18-8-3-4-10-19(18)23/h3-13,17,21-22,24,27-31H,14-16H2,1-2H3,(H,38,41)(H,39,46)(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 697.84 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19256035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).