4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid

C26H23ClN8O5 — CID 59402056

IUPAC4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1cc2n(n1)CCCO2)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23ClN8O5/c27-18-5-8-22(35-15-28-32-33-35)17(12-18)4-9-23(36)30-21(13-20-14-24-34(31-20)10-1-11-40-24)25(37)29-19-6-2-16(3-7-19)26(38)39/h2-9,12,14-15,21H,1,10-11,13H2,(H,29,37)(H,30,36)(H,38,39)/b9-4+/t21-/m0/s1
InChIKeyHPKJYNGSRGXALI-ZSIUJALASA-N
MW562.97 g/mol
LogP2.37
Rot. Bonds9

About 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid (PubChem CID 59402056) has the molecular formula C26H23ClN8O5 and a molecular weight of 562.97 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid
PubChem CID59402056
Molecular FormulaC26H23ClN8O5
Molecular Weight562.97 g/mol
Exact Mass562.15
IUPAC Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1cc2n(n1)CCCO2)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23ClN8O5/c27-18-5-8-22(35-15-28-32-33-35)17(12-18)4-9-23(36)30-21(13-20-14-24-34(31-20)10-1-11-40-24)25(37)29-19-6-2-16(3-7-19)26(38)39/h2-9,12,14-15,21H,1,10-11,13H2,(H,29,37)(H,30,36)(H,38,39)/b9-4+/t21-/m0/s1
InChIKeyHPKJYNGSRGXALI-ZSIUJALASA-N
XLogP2.37
TPSA166.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.97
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid (CID 59402056) is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1cc2n(n1)CCCO2)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid?
The InChIKey is HPKJYNGSRGXALI-ZSIUJALASA-N. The full InChI is InChI=1S/C26H23ClN8O5/c27-18-5-8-22(35-15-28-32-33-35)17(12-18)4-9-23(36)30-21(13-20-14-24-34(31-20)10-1-11-40-24)25(37)29-19-6-2-16(3-7-19)26(38)39/h2-9,12,14-15,21H,1,10-11,13H2,(H,29,37)(H,30,36)(H,38,39)/b9-4+/t21-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid has a molecular weight of 562.97 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 59402056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).