[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid

C25H24ClN6O5P — CID 90378628

IUPAC[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1N1C=NNN1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C25H24ClN6O5P/c26-19-7-12-23(32-16-27-30-31-32)18(15-19)6-13-24(33)29-22(14-17-4-2-1-3-5-17)25(34)28-20-8-10-21(11-9-20)38(35,36)37/h1-13,15-16,22,30-31H,14H2,(H,28,34)(H,29,33)(H2,35,36,37)/b13-6+/t22-/m0/s1
InChIKeyNRMAJSSRHUBMDH-YUWCZGPHSA-N
MW554.93 g/mol
LogP2.29
Rot. Bonds9

About [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid

[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid (PubChem CID 90378628) has the molecular formula C25H24ClN6O5P and a molecular weight of 554.93 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid
PubChem CID90378628
Molecular FormulaC25H24ClN6O5P
Molecular Weight554.93 g/mol
Exact Mass554.12
IUPAC Name[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid
SMILESO=C(/C=C/c1cc(Cl)ccc1N1C=NNN1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C25H24ClN6O5P/c26-19-7-12-23(32-16-27-30-31-32)18(15-19)6-13-24(33)29-22(14-17-4-2-1-3-5-17)25(34)28-20-8-10-21(11-9-20)38(35,36)37/h1-13,15-16,22,30-31H,14H2,(H,28,34)(H,29,33)(H2,35,36,37)/b13-6+/t22-/m0/s1
InChIKeyNRMAJSSRHUBMDH-YUWCZGPHSA-N
XLogP2.29
TPSA155.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 52.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid?
The IUPAC name of [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid (CID 90378628) is [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid.
What is the SMILES notation for [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid?
The canonical SMILES for [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid is O=C(/C=C/c1cc(Cl)ccc1N1C=NNN1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(P(=O)(O)O)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid?
The InChIKey is NRMAJSSRHUBMDH-YUWCZGPHSA-N. The full InChI is InChI=1S/C25H24ClN6O5P/c26-19-7-12-23(32-16-27-30-31-32)18(15-19)6-13-24(33)29-22(14-17-4-2-1-3-5-17)25(34)28-20-8-10-21(11-9-20)38(35,36)37/h1-13,15-16,22,30-31H,14H2,(H,28,34)(H,29,33)(H2,35,36,37)/b13-6+/t22-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid?
[4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid has a molecular weight of 554.93 g/mol, XLogP of 2.29, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(E)-3-[5-chloro-2-(2,3-dihydrotetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]phosphonic acid is sourced from PubChem (CID 90378628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).