[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C41H48N10O6 — CID 68606192

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68606192) has the molecular formula C41H48N10O6 and a molecular weight of 776.90 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 68606192
• Molecular Formula: C41H48N10O6
• Molecular Weight: 776.90 g/mol
• Exact Mass: 776.38
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H48N10O6/c1-24(2)35(48-40(54)55)39(53)51-18-6-8-34(51)37-43-21-32(46-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-20-42-36(45-31)33-7-5-17-50(33)38(52)30(47-41(56)57-4)19-29-22-49(3)23-44-29/h9-16,20-24,30,33-35,48H,5-8,17-19H2,1-4H3,(H,42,45)(H,43,46)(H,47,56)(H,54,55)/t30-,33?,34-,35-/m0/s1
• InChIKey: AUHBABKIBCRXKB-UNTRGTAQSA-N
• XLogP: 5.45
• TPSA: 203.46 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	776.90
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 68606192) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is AUHBABKIBCRXKB-UNTRGTAQSA-N. The full InChI is InChI=1S/C41H48N10O6/c1-24(2)35(48-40(54)55)39(53)51-18-6-8-34(51)37-43-21-32(46-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-20-42-36(45-31)33-7-5-17-50(33)38(52)30(47-41(56)57-4)19-29-22-49(3)23-44-29/h9-16,20-24,30,33-35,48H,5-8,17-19H2,1-4H3,(H,42,45)(H,43,46)(H,47,56)(H,54,55)/t30-,33?,34-,35-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 776.90 g/mol, XLogP of 5.45, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-(1-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68606192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).