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

C33H30ClN7O5 — CID 58116622

IUPACmethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(O)CO)cc1
InChIInChI=1S/C33H30ClN7O5/c1-46-32(45)16-22-7-9-23(10-8-22)26-18-28(37-38-33(26)30(43)19-42)27(15-21-5-3-2-4-6-21)36-31(44)14-11-24-17-25(34)12-13-29(24)41-20-35-39-40-41/h2-14,17-18,20,27,30,42-43H,15-16,19H2,1H3,(H,36,44)/b14-11+/t27-,30?/m0/s1
InChIKeyJQYSYRGMABEDQQ-YYWCYJKZSA-N
MW640.10 g/mol
LogP3.63
Rot. Bonds12

About methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate (PubChem CID 58116622) has the molecular formula C33H30ClN7O5 and a molecular weight of 640.10 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-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate
PubChem CID58116622
Molecular FormulaC33H30ClN7O5
Molecular Weight640.10 g/mol
Exact Mass639.20
IUPAC Namemethyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(O)CO)cc1
InChIInChI=1S/C33H30ClN7O5/c1-46-32(45)16-22-7-9-23(10-8-22)26-18-28(37-38-33(26)30(43)19-42)27(15-21-5-3-2-4-6-21)36-31(44)14-11-24-17-25(34)12-13-29(24)41-20-35-39-40-41/h2-14,17-18,20,27,30,42-43H,15-16,19H2,1H3,(H,36,44)/b14-11+/t27-,30?/m0/s1
InChIKeyJQYSYRGMABEDQQ-YYWCYJKZSA-N
XLogP3.63
TPSA165.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate (CID 58116622) is methyl 2-[4-[6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-3-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C(O)CO)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-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate?
The InChIKey is JQYSYRGMABEDQQ-YYWCYJKZSA-N. The full InChI is InChI=1S/C33H30ClN7O5/c1-46-32(45)16-22-7-9-23(10-8-22)26-18-28(37-38-33(26)30(43)19-42)27(15-21-5-3-2-4-6-21)36-31(44)14-11-24-17-25(34)12-13-29(24)41-20-35-39-40-41/h2-14,17-18,20,27,30,42-43H,15-16,19H2,1H3,(H,36,44)/b14-11+/t27-,30?/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-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate has a molecular weight of 640.10 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 11 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-(1,2-dihydroxyethyl)pyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).