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

C37H35N3O8S2 — CID 19255873

IUPAC2-[(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
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C37H35N3O8S2/c1-16(2)30(36(44)45)40-34(42)28-20-14-21(29(28)35(40)43)31-27(20)26(32-33(49-31)39-37(46)50-32)18-11-12-23(24(13-18)47-3)48-15-25(41)38-22-10-6-8-17-7-4-5-9-19(17)22/h4-13,16,20-21,26-31H,14-15H2,1-3H3,(H,38,41)(H,39,46)(H,44,45)
InChIKeyKUDFVUKIXPILJF-UHFFFAOYSA-N
MW713.83 g/mol
LogP5.20
Rot. Bonds9

About 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

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 (PubChem CID 19255873) has the molecular formula C37H35N3O8S2 and a molecular weight of 713.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID19255873
Molecular FormulaC37H35N3O8S2
Molecular Weight713.83 g/mol
Exact Mass713.19
IUPAC Name2-[(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
SMILESCOc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C37H35N3O8S2/c1-16(2)30(36(44)45)40-34(42)28-20-14-21(29(28)35(40)43)31-27(20)26(32-33(49-31)39-37(46)50-32)18-11-12-23(24(13-18)47-3)48-15-25(41)38-22-10-6-8-17-7-4-5-9-19(17)22/h4-13,16,20-21,26-31H,14-15H2,1-3H3,(H,38,41)(H,39,46)(H,44,45)
InChIKeyKUDFVUKIXPILJF-UHFFFAOYSA-N
XLogP5.20
TPSA155.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[4-[2-(4-hydroxyanilino)-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]-3-methylbutanoic acid
CID 19255869
2-[(9S)-9-[3-methoxy-4-[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]-3-methylbutanoic acid
CID 19255864
2-[(9S)-9-[3-ethoxy-4-[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]-3-methylbutanoic acid
CID 19255878
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
2-[4-[(9S)-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]-2-ethoxyphenoxy]-N-naphthalen-1-ylacetamide
CID 78581890
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
2-[(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]acetic acid
CID 19255228
2-[2-ethoxy-4-[(1R,9S,11S)-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]-N-naphthalen-1-ylacetamide
CID 43851459
2-[2-methoxy-4-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-naphthalen-1-ylacetamide
CID 19253732
N-(4-methoxyphenyl)-2-[2-methoxy-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 43851309
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C(=O)O)C(C)C)C(=O)C45)C23)ccc1OCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is KUDFVUKIXPILJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O8S2/c1-16(2)30(36(44)45)40-34(42)28-20-14-21(29(28)35(40)43)31-27(20)26(32-33(49-31)39-37(46)50-32)18-11-12-23(24(13-18)47-3)48-15-25(41)38-22-10-6-8-17-7-4-5-9-19(17)22/h4-13,16,20-21,26-31H,14-15H2,1-3H3,(H,38,41)(H,39,46)(H,44,45).
What are the key properties of 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?
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 has a molecular weight of 713.83 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19255873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).