methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate

C40H46N8O8 — CID 59539181

About methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate

methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate (PubChem CID 59539181) has the molecular formula C40H46N8O8 and a molecular weight of 766.86 g/mol. Its IUPAC name is methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate
• PubChem CID: 59539181
• Molecular Formula: C40H46N8O8
• Molecular Weight: 766.86 g/mol
• Exact Mass: 766.34
• IUPAC Name: methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate
• SMILES: COO/C=N/C(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)C(NC(=O)OC)[C@@H](C)O)[nH]c5c4)cc3)cc2[nH]1)[C@@H](C)O
• InChI: InChI=1S/C40H46N8O8/c1-22(49)34(41-21-56-55-4)38(51)47-17-5-7-32(47)36-42-28-15-13-26(19-30(28)44-36)24-9-11-25(12-10-24)27-14-16-29-31(20-27)45-37(43-29)33-8-6-18-48(33)39(52)35(23(2)50)46-40(53)54-3/h9-16,19-23,32-35,49-50H,5-8,17-18H2,1-4H3,(H,42,44)(H,43,45)(H,46,53)/b41-21+/t22-,23-,32+,33+,34?,35?/m1/s1
• InChIKey: OISXAQQFKVPGOP-ZPTMBEEWSA-N
• XLogP: 4.56
• TPSA: 207.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.86
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
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-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate?

The IUPAC name of methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate (CID 59539181) is methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate.

What is the SMILES notation for methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate?

The canonical SMILES for methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate is COO/C=N/C(C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)C(NC(=O)OC)[C@@H](C)O)[nH]c5c4)cc3)cc2[nH]1)[C@@H](C)O.

What is the InChIKey of methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate?

The InChIKey is OISXAQQFKVPGOP-ZPTMBEEWSA-N. The full InChI is InChI=1S/C40H46N8O8/c1-22(49)34(41-21-56-55-4)38(51)47-17-5-7-32(47)36-42-28-15-13-26(19-30(28)44-36)24-9-11-25(12-10-24)27-14-16-29-31(20-27)45-37(43-29)33-8-6-18-48(33)39(52)35(23(2)50)46-40(53)54-3/h9-16,19-23,32-35,49-50H,5-8,17-18H2,1-4H3,(H,42,44)(H,43,45)(H,46,53)/b41-21+/t22-,23-,32+,33+,34?,35?/m1/s1.

What are the key properties of methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate?

methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate has a molecular weight of 766.86 g/mol, XLogP of 4.56, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(3R)-3-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]methanimidate is sourced from PubChem (CID 59539181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).