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

C33H29ClN8O6 — CID 140560737

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

methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate (PubChem CID 140560737) has the molecular formula C33H29ClN8O6 and a molecular weight of 669.10 g/mol. Its IUPAC name is methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate
• PubChem CID: 140560737
• Molecular Formula: C33H29ClN8O6
• Molecular Weight: 669.10 g/mol
• Exact Mass: 668.19
• IUPAC Name: methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate
• SMILES: COC(=O)Cn1nc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc(-c2ccc(NC(=O)OC)cc2)c1=O
• InChI: InChI=1S/C33H29ClN8O6/c1-47-31(44)19-41-32(45)26(22-8-12-25(13-9-22)36-33(46)48-2)18-28(38-41)27(16-21-6-4-3-5-7-21)37-30(43)15-10-23-17-24(34)11-14-29(23)42-20-35-39-40-42/h3-15,17-18,20,27H,16,19H2,1-2H3,(H,36,46)(H,37,43)/b15-10+/t27-/m0/s1
• InChIKey: BFEBAPCCSKCRFD-ZOYLIWTNSA-N
• XLogP: 4.00
• TPSA: 172.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.10
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate?

The IUPAC name of methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate (CID 140560737) is methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate.

What is the SMILES notation for methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate?

The canonical SMILES for methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1nc([C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc(-c2ccc(NC(=O)OC)cc2)c1=O.

What is the InChIKey of methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate?

The InChIKey is BFEBAPCCSKCRFD-ZOYLIWTNSA-N. The full InChI is InChI=1S/C33H29ClN8O6/c1-47-31(44)19-41-32(45)26(22-8-12-25(13-9-22)36-33(46)48-2)18-28(38-41)27(16-21-6-4-3-5-7-21)37-30(43)15-10-23-17-24(34)11-14-29(23)42-20-35-39-40-42/h3-15,17-18,20,27H,16,19H2,1-2H3,(H,36,46)(H,37,43)/b15-10+/t27-/m0/s1.

What are the key properties of methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate?

methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate has a molecular weight of 669.10 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1S)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenylethyl]-5-[4-(methoxycarbonylamino)phenyl]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 140560737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).