(E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid

C22H20N4O5S — CID 59322764

IUPAC(E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid
SMILESCOC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(=O)O)C3)c1ccccc1
InChIInChI=1S/C22H20N4O5S/c1-31-22(30)19(13-5-3-2-4-6-13)25-20-18-14-9-10-26(16(27)7-8-17(28)29)11-15(14)32-21(18)24-12-23-20/h2-8,12,19H,9-11H2,1H3,(H,28,29)(H,23,24,25)/b8-7+/t19-/m0/s1
InChIKeyGRZSNSAVVVQAOG-UCFODXPJSA-N
MW452.49 g/mol
LogP2.54
Rot. Bonds6

About (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid

(E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid (PubChem CID 59322764) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid
PubChem CID59322764
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name(E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid
SMILESCOC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(=O)O)C3)c1ccccc1
InChIInChI=1S/C22H20N4O5S/c1-31-22(30)19(13-5-3-2-4-6-13)25-20-18-14-9-10-26(16(27)7-8-17(28)29)11-15(14)32-21(18)24-12-23-20/h2-8,12,19H,9-11H2,1H3,(H,28,29)(H,23,24,25)/b8-7+/t19-/m0/s1
InChIKeyGRZSNSAVVVQAOG-UCFODXPJSA-N
XLogP2.54
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid (CID 59322764) is (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid is COC(=O)[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/C(=O)O)C3)c1ccccc1.
What is the InChIKey of (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid?
The InChIKey is GRZSNSAVVVQAOG-UCFODXPJSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-31-22(30)19(13-5-3-2-4-6-13)25-20-18-14-9-10-26(16(27)7-8-17(28)29)11-15(14)32-21(18)24-12-23-20/h2-8,12,19H,9-11H2,1H3,(H,28,29)(H,23,24,25)/b8-7+/t19-/m0/s1.
What are the key properties of (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid?
(E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid has a molecular weight of 452.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 59322764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).