methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate

C32H28ClN7O4 — CID 58116623

IUPACmethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2CO)cc1
InChIInChI=1S/C32H28ClN7O4/c1-44-32(43)16-22-7-9-23(10-8-22)26-18-28(36-37-29(26)19-41)27(15-21-5-3-2-4-6-21)35-31(42)14-11-24-17-25(33)12-13-30(24)40-20-34-38-39-40/h2-14,17-18,20,27,41H,15-16,19H2,1H3,(H,35,42)/b14-11+/t27-/m0/s1
InChIKeyBOJAIGLMWVHXSC-SHEYNDHISA-N
MW610.07 g/mol
LogP4.09
Rot. Bonds11

About methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate

methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate (PubChem CID 58116623) has the molecular formula C32H28ClN7O4 and a molecular weight of 610.07 g/mol. Its IUPAC name is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate
PubChem CID58116623
Molecular FormulaC32H28ClN7O4
Molecular Weight610.07 g/mol
Exact Mass609.19
IUPAC Namemethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2CO)cc1
InChIInChI=1S/C32H28ClN7O4/c1-44-32(43)16-22-7-9-23(10-8-22)26-18-28(36-37-29(26)19-41)27(15-21-5-3-2-4-6-21)35-31(42)14-11-24-17-25(33)12-13-30(24)40-20-34-38-39-40/h2-14,17-18,20,27,41H,15-16,19H2,1H3,(H,35,42)/b14-11+/t27-/m0/s1
InChIKeyBOJAIGLMWVHXSC-SHEYNDHISA-N
XLogP4.09
TPSA145.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.07
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate (CID 58116623) is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2CO)cc1.
What is the InChIKey of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate?
The InChIKey is BOJAIGLMWVHXSC-SHEYNDHISA-N. The full InChI is InChI=1S/C32H28ClN7O4/c1-44-32(43)16-22-7-9-23(10-8-22)26-18-28(36-37-29(26)19-41)27(15-21-5-3-2-4-6-21)35-31(42)14-11-24-17-25(33)12-13-30(24)40-20-34-38-39-40/h2-14,17-18,20,27,41H,15-16,19H2,1H3,(H,35,42)/b14-11+/t27-/m0/s1.
What are the key properties of methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate?
methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate has a molecular weight of 610.07 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(hydroxymethyl)pyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).