methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

C40H50Cl2N10O6 — CID 59533150

About methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (PubChem CID 59533150) has the molecular formula C40H50Cl2N10O6 and a molecular weight of 837.81 g/mol. Its IUPAC name is methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
• PubChem CID: 59533150
• Molecular Formula: C40H50Cl2N10O6
• Molecular Weight: 837.81 g/mol
• Exact Mass: 836.33
• IUPAC Name: methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
• SMILES: COO/C=N/[C@H](C(=O)N1[C@H](c2nc(-c3ccc(-c4ccc(-c5nc([C@@H]6CCN(C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)CCN1C)C(C)C
• InChI: InChI=1S/C40H50Cl2N10O6/c1-22(2)30(43-21-58-57-8)38(53)51-28(17-19-49(51)5)36-44-32(34(41)47-36)26-13-9-24(10-14-26)25-11-15-27(16-12-25)33-35(42)48-37(45-33)29-18-20-50(6)52(29)39(54)31(23(3)4)46-40(55)56-7/h9-16,21-23,28-31H,17-20H2,1-8H3,(H,44,47)(H,45,48)(H,46,55)/b43-21+/t28-,29-,30-,31-/m0/s1
• InChIKey: CQHUDKVUKQYYIE-QLOCUYCFSA-N
• XLogP: 6.69
• TPSA: 173.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.81
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The IUPAC name of methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (CID 59533150) is methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate.

What is the SMILES notation for methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The canonical SMILES for methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate is COO/C=N/[C@H](C(=O)N1[C@H](c2nc(-c3ccc(-c4ccc(-c5nc([C@@H]6CCN(C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5Cl)cc4)cc3)c(Cl)[nH]2)CCN1C)C(C)C.

What is the InChIKey of methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The InChIKey is CQHUDKVUKQYYIE-QLOCUYCFSA-N. The full InChI is InChI=1S/C40H50Cl2N10O6/c1-22(2)30(43-21-58-57-8)38(53)51-28(17-19-49(51)5)36-44-32(34(41)47-36)26-13-9-24(10-14-26)25-11-15-27(16-12-25)33-35(42)48-37(45-33)29-18-20-50(6)52(29)39(54)31(23(3)4)46-40(55)56-7/h9-16,21-23,28-31H,17-20H2,1-8H3,(H,44,47)(H,45,48)(H,46,55)/b43-21+/t28-,29-,30-,31-/m0/s1.

What are the key properties of methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate has a molecular weight of 837.81 g/mol, XLogP of 6.69, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(2S)-1-[(5S)-5-[5-chloro-4-[4-[4-[5-chloro-2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylpyrazolidin-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpyrazolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate is sourced from PubChem (CID 59533150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).