[3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

C41H48N8O8 — CID 67608350

About [3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid

[3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (PubChem CID 67608350) has the molecular formula C41H48N8O8 and a molecular weight of 780.88 g/mol. Its IUPAC name is [3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 67608350
• Molecular Formula: C41H48N8O8
• Molecular Weight: 780.88 g/mol
• Exact Mass: 780.36
• IUPAC Name: [3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)O)C(C)OC)[nH]c5c4)cc3)cc2[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C41H48N8O8/c1-22(55-3)34(46-40(52)53)38(50)48-18-6-8-32(48)36-42-28-16-14-26(20-30(28)44-36)24-10-12-25(13-11-24)27-15-17-29-31(21-27)45-37(43-29)33-9-7-19-49(33)39(51)35(23(2)56-4)47-41(54)57-5/h10-17,20-23,32-35,46H,6-9,18-19H2,1-5H3,(H,42,44)(H,43,45)(H,47,54)(H,52,53)/t22?,23-,32?,33?,34?,35+/m1/s1
• InChIKey: KOBWXVZJDHFIEH-KAZYBVKPSA-N
• XLogP: 5.53
• TPSA: 204.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.88
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid (CID 67608350) is [3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid.

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

The canonical SMILES for [3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(=O)C(NC(=O)O)C(C)OC)[nH]c5c4)cc3)cc2[nH]1)[C@@H](C)OC.

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

The InChIKey is KOBWXVZJDHFIEH-KAZYBVKPSA-N. The full InChI is InChI=1S/C41H48N8O8/c1-22(55-3)34(46-40(52)53)38(50)48-18-6-8-32(48)36-42-28-16-14-26(20-30(28)44-36)24-10-12-25(13-11-24)27-15-17-29-31(21-27)45-37(43-29)33-9-7-19-49(33)39(51)35(23(2)56-4)47-41(54)57-5/h10-17,20-23,32-35,46H,6-9,18-19H2,1-5H3,(H,42,44)(H,43,45)(H,47,54)(H,52,53)/t22?,23-,32?,33?,34?,35+/m1/s1.

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

[3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 780.88 g/mol, XLogP of 5.53, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-1-[2-[6-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67608350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).