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

C39H32Cl2N8O5 — CID 58116649

IUPACmethyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc([C@H](Cc3ccc(NC(=O)OCc4ccccc4)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C39H32Cl2N8O5/c1-53-37(51)20-26-7-11-28(12-8-26)32-22-34(45-46-38(32)41)33(44-36(50)18-13-29-21-30(40)14-17-35(29)49-24-42-47-48-49)19-25-9-15-31(16-10-25)43-39(52)54-23-27-5-3-2-4-6-27/h2-18,21-22,24,33H,19-20,23H2,1H3,(H,43,52)(H,44,50)/b18-13+/t33-/m0/s1
InChIKeyRNIKXUPGWLYSCO-VCXKGRAASA-N
MW763.64 g/mol
LogP7.00
Rot. Bonds13

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

methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate (PubChem CID 58116649) has the molecular formula C39H32Cl2N8O5 and a molecular weight of 763.64 g/mol. Its IUPAC name is methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate
PubChem CID58116649
Molecular FormulaC39H32Cl2N8O5
Molecular Weight763.64 g/mol
Exact Mass762.19
IUPAC Namemethyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc([C@H](Cc3ccc(NC(=O)OCc4ccccc4)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChIInChI=1S/C39H32Cl2N8O5/c1-53-37(51)20-26-7-11-28(12-8-26)32-22-34(45-46-38(32)41)33(44-36(50)18-13-29-21-30(40)14-17-35(29)49-24-42-47-48-49)19-25-9-15-31(16-10-25)43-39(52)54-23-27-5-3-2-4-6-27/h2-18,21-22,24,33H,19-20,23H2,1H3,(H,43,52)(H,44,50)/b18-13+/t33-/m0/s1
InChIKeyRNIKXUPGWLYSCO-VCXKGRAASA-N
XLogP7.00
TPSA163.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.64
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate (CID 58116649) is methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc([C@H](Cc3ccc(NC(=O)OCc4ccccc4)cc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate?
The InChIKey is RNIKXUPGWLYSCO-VCXKGRAASA-N. The full InChI is InChI=1S/C39H32Cl2N8O5/c1-53-37(51)20-26-7-11-28(12-8-26)32-22-34(45-46-38(32)41)33(44-36(50)18-13-29-21-30(40)14-17-35(29)49-24-42-47-48-49)19-25-9-15-31(16-10-25)43-39(52)54-23-27-5-3-2-4-6-27/h2-18,21-22,24,33H,19-20,23H2,1H3,(H,43,52)(H,44,50)/b18-13+/t33-/m0/s1.
What are the key properties of methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate?
methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate has a molecular weight of 763.64 g/mol, XLogP of 7.00, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-chloro-6-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[4-(phenylmethoxycarbonylamino)phenyl]ethyl]pyridazin-4-yl]phenyl]acetate is sourced from PubChem (CID 58116649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).