methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C41H48N8O7 — CID 70985871

About methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 70985871) has the molecular formula C41H48N8O7 and a molecular weight of 764.88 g/mol. Its IUPAC name is methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 70985871
• Molecular Formula: C41H48N8O7
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.36
• IUPAC Name: methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)[nH]5)cc4)ccc32)[nH]1
• InChI: InChI=1S/C41H48N8O7/c1-6-29(45-40(52)55-4)38(50)48-19-8-10-33(48)37-43-30-18-16-27-21-26(15-17-28(27)35(30)46-37)24-11-13-25(14-12-24)31-22-42-36(44-31)32-9-7-20-49(32)39(51)34(23(2)54-3)47-41(53)56-5/h11-18,21-23,29,32-34H,6-10,19-20H2,1-5H3,(H,42,44)(H,43,46)(H,45,52)(H,47,53)/t23-,29-,32-,33-,34-/m0/s1
• InChIKey: VUISEQUEOTUUDC-PIENEICWSA-N
• XLogP: 5.99
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 70985871) is methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)OC)[nH]5)cc4)ccc32)[nH]1.

What is the InChIKey of methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is VUISEQUEOTUUDC-PIENEICWSA-N. The full InChI is InChI=1S/C41H48N8O7/c1-6-29(45-40(52)55-4)38(50)48-19-8-10-33(48)37-43-30-18-16-27-21-26(15-17-28(27)35(30)46-37)24-11-13-25(14-12-24)31-22-42-36(44-31)32-9-7-20-49(32)39(51)34(23(2)54-3)47-41(53)56-5/h11-18,21-23,29,32-34H,6-10,19-20H2,1-5H3,(H,42,44)(H,43,46)(H,45,52)(H,47,53)/t23-,29-,32-,33-,34-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 764.88 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-3-methoxy-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70985871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).