methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

C41H52N8O6 — CID 88569438

About methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (PubChem CID 88569438) has the molecular formula C41H52N8O6 and a molecular weight of 752.92 g/mol. Its IUPAC name is methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
• PubChem CID: 88569438
• Molecular Formula: C41H52N8O6
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.40
• IUPAC Name: methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
• SMILES: COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@H]3C[C@@H]3c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C41H52N8O6/c1-23(2)35(43-22-55-54-6)39(50)48-17-7-9-33(48)37-42-21-32(46-37)26-13-11-25(12-14-26)28-20-29(28)27-15-16-30-31(19-27)45-38(44-30)34-10-8-18-49(34)40(51)36(24(3)4)47-41(52)53-5/h11-16,19,21-24,28-29,33-36H,7-10,17-18,20H2,1-6H3,(H,42,46)(H,44,45)(H,47,52)/b43-22+/t28-,29-,33+,34+,35+,36+/m1/s1
• InChIKey: NSRLVXQXTBSGFU-CXLXGDMTSA-N
• XLogP: 6.56
• TPSA: 167.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The IUPAC name of methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (CID 88569438) is methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate.

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

The canonical SMILES for methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate is COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@H]3C[C@@H]3c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.

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

The InChIKey is NSRLVXQXTBSGFU-CXLXGDMTSA-N. The full InChI is InChI=1S/C41H52N8O6/c1-23(2)35(43-22-55-54-6)39(50)48-17-7-9-33(48)37-42-21-32(46-37)26-13-11-25(12-14-26)28-20-29(28)27-15-16-30-31(19-27)45-38(44-30)34-10-8-18-49(34)40(51)36(24(3)4)47-41(52)53-5/h11-16,19,21-24,28-29,33-36H,7-10,17-18,20H2,1-6H3,(H,42,46)(H,44,45)(H,47,52)/b43-22+/t28-,29-,33+,34+,35+,36+/m1/s1.

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

methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate has a molecular weight of 752.92 g/mol, XLogP of 6.56, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(2S)-1-[(2S)-2-[5-[4-[(1S,2S)-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate is sourced from PubChem (CID 88569438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).