4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid

C20H22N2O8 — CID 99719684

IUPAC4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@@H]2C3C=CC([C@@H]2C1=O)[C@@H]1C(=O)N(CCCC(=O)O)C(=O)[C@H]31
InChIInChI=1S/C20H22N2O8/c23-11(24)3-1-7-21-17(27)13-9-5-6-10(14(13)18(21)28)16-15(9)19(29)22(20(16)30)8-2-4-12(25)26/h5-6,9-10,13-16H,1-4,7-8H2,(H,23,24)(H,25,26)/t9?,10?,13-,14+,15-,16+
InChIKeyPUDPXQXEZKWFOQ-WSGRNBJISA-N
MW418.40 g/mol
LogP-0.27
Rot. Bonds8

About 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid

4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid (PubChem CID 99719684) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid
PubChem CID99719684
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Name4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@@H]2C3C=CC([C@@H]2C1=O)[C@@H]1C(=O)N(CCCC(=O)O)C(=O)[C@H]31
InChIInChI=1S/C20H22N2O8/c23-11(24)3-1-7-21-17(27)13-9-5-6-10(14(13)18(21)28)16-15(9)19(29)22(20(16)30)8-2-4-12(25)26/h5-6,9-10,13-16H,1-4,7-8H2,(H,23,24)(H,25,26)/t9?,10?,13-,14+,15-,16+
InChIKeyPUDPXQXEZKWFOQ-WSGRNBJISA-N
XLogP-0.27
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid with MolForge

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Related Compounds

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CID 99940909
3-[(1R,2R,6S,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99940905
4-[(3aR,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 40623766
4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 124761876
4-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 31581541
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CID 7058670
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
4-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate
CID 11869835
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid
CID 692911
6-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689235
(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-dibutyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124718510

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid?
The IUPAC name of 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid (CID 99719684) is 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid?
The canonical SMILES for 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid is O=C(O)CCCN1C(=O)[C@@H]2C3C=CC([C@@H]2C1=O)[C@@H]1C(=O)N(CCCC(=O)O)C(=O)[C@H]31.
What is the InChIKey of 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid?
The InChIKey is PUDPXQXEZKWFOQ-WSGRNBJISA-N. The full InChI is InChI=1S/C20H22N2O8/c23-11(24)3-1-7-21-17(27)13-9-5-6-10(14(13)18(21)28)16-15(9)19(29)22(20(16)30)8-2-4-12(25)26/h5-6,9-10,13-16H,1-4,7-8H2,(H,23,24)(H,25,26)/t9?,10?,13-,14+,15-,16+.
What are the key properties of 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid?
4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid has a molecular weight of 418.40 g/mol, XLogP of -0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid is sourced from PubChem (CID 99719684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).