(2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid

C22H26N2O8 — CID 125037411

IUPAC(2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2C3C=CC([C@@H]4C(=O)N([C@@H](C(=O)O)C(C)C)C(=O)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C22H26N2O8/c1-7(2)15(21(29)30)23-17(25)11-9-5-6-10(12(11)18(23)26)14-13(9)19(27)24(20(14)28)16(8(3)4)22(31)32/h5-16H,1-4H3,(H,29,30)(H,31,32)/t9?,10?,11-,12-,13-,14+,15-,16+/m0/s1
InChIKeyAXVNPMZXOMDWIQ-UYTRYQOYSA-N
MW446.46 g/mol
LogP0.22
Rot. Bonds6

About (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid

(2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid (PubChem CID 125037411) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid
PubChem CID125037411
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name(2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2C3C=CC([C@@H]4C(=O)N([C@@H](C(=O)O)C(C)C)C(=O)[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C22H26N2O8/c1-7(2)15(21(29)30)23-17(25)11-9-5-6-10(12(11)18(23)26)14-13(9)19(27)24(20(14)28)16(8(3)4)22(31)32/h5-16H,1-4H3,(H,29,30)(H,31,32)/t9?,10?,11-,12-,13-,14+,15-,16+/m0/s1
InChIKeyAXVNPMZXOMDWIQ-UYTRYQOYSA-N
XLogP0.22
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 50.22
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 (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic 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-[10-(1-carboxy-2-methylpropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid
CID 3281789
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoic acid
CID 99941926
(2R)-2-[(15S,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]-3-methylbutanoic acid
CID 11871743
(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
CID 124722225
(2R)-2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoic acid
CID 99984139
3-methyl-2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
CID 21178469
[(2R)-1-oxo-1-phenylpropan-2-yl] (2S)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
CID 98183039
[(2S)-1-oxo-1-phenylpropan-2-yl] (2S)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
CID 98183037
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
(2R)-3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
CID 1178579
3-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)butanoic acid
CID 2837511
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
CID 98277930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid (CID 125037411) is (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1C(=O)[C@H]2C3C=CC([C@@H]4C(=O)N([C@@H](C(=O)O)C(C)C)C(=O)[C@H]34)[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid?
The InChIKey is AXVNPMZXOMDWIQ-UYTRYQOYSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-7(2)15(21(29)30)23-17(25)11-9-5-6-10(12(11)18(23)26)14-13(9)19(27)24(20(14)28)16(8(3)4)22(31)32/h5-16H,1-4H3,(H,29,30)(H,31,32)/t9?,10?,11-,12-,13-,14+,15-,16+/m0/s1.
What are the key properties of (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid?
(2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid has a molecular weight of 446.46 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,6S,8R,12S)-10-[(1R)-1-carboxy-2-methylpropyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-3-methylbutanoic acid is sourced from PubChem (CID 125037411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).