methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate

C32H27ClN8O5 — CID 91543426

About methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate

methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate (PubChem CID 91543426) has the molecular formula C32H27ClN8O5 and a molecular weight of 639.07 g/mol. Its IUPAC name is methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate
• PubChem CID: 91543426
• Molecular Formula: C32H27ClN8O5
• Molecular Weight: 639.07 g/mol
• Exact Mass: 638.18
• IUPAC Name: methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate
• SMILES: COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2C(=O)OC)cc1
• InChI: InChI=1S/C32H27ClN8O5/c1-45-31(43)30-25(21-8-12-24(13-9-21)35-32(44)46-2)18-27(37-38-30)26(16-20-6-4-3-5-7-20)36-29(42)15-10-22-17-23(33)11-14-28(22)41-19-34-39-40-41/h3-15,17-19,26H,16H2,1-2H3,(H,35,44)(H,36,42)/t26-/m0/s1
• InChIKey: KRIFLVCOZOGGOX-SANMLTNESA-N
• XLogP: 4.85
• TPSA: 163.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.07
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate?

The IUPAC name of methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate (CID 91543426) is methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate.

What is the SMILES notation for methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate?

The canonical SMILES for methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate is COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2C(=O)OC)cc1.

What is the InChIKey of methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate?

The InChIKey is KRIFLVCOZOGGOX-SANMLTNESA-N. The full InChI is InChI=1S/C32H27ClN8O5/c1-45-31(43)30-25(21-8-12-24(13-9-21)35-32(44)46-2)18-27(37-38-30)26(16-20-6-4-3-5-7-20)36-29(42)15-10-22-17-23(33)11-14-28(22)41-19-34-39-40-41/h3-15,17-19,26H,16H2,1-2H3,(H,35,44)(H,36,42)/t26-/m0/s1.

What are the key properties of methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate?

methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate has a molecular weight of 639.07 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-phenylethyl]-4-[4-(methoxycarbonylamino)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 91543426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).