[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C42H46N8O6 — CID 67004138

About [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 67004138) has the molecular formula C42H46N8O6 and a molecular weight of 758.88 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 67004138
• Molecular Formula: C42H46N8O6
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.35
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: O=C(O)NC(C(=O)N1CCCC1c1ncc(CCc2ccc(CCc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)O)c4ccccc4)[nH]3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C42H46N8O6/c51-39(35(47-41(53)54)29-9-3-1-4-10-29)49-23-7-13-33(49)37-43-25-31(45-37)21-19-27-15-17-28(18-16-27)20-22-32-26-44-38(46-32)34-14-8-24-50(34)40(52)36(48-42(55)56)30-11-5-2-6-12-30/h1-6,9-12,15-18,25-26,33-36,47-48H,7-8,13-14,19-24H2,(H,43,45)(H,44,46)(H,53,54)(H,55,56)/t33-,34?,35+,36?/m0/s1
• InChIKey: ARWVFTBBIGIJGK-HIWVCMMESA-N
• XLogP: 6.05
• TPSA: 196.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 67004138) is [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is O=C(O)NC(C(=O)N1CCCC1c1ncc(CCc2ccc(CCc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)O)c4ccccc4)[nH]3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is ARWVFTBBIGIJGK-HIWVCMMESA-N. The full InChI is InChI=1S/C42H46N8O6/c51-39(35(47-41(53)54)29-9-3-1-4-10-29)49-23-7-13-33(49)37-43-25-31(45-37)21-19-27-15-17-28(18-16-27)20-22-32-26-44-38(46-32)34-14-8-24-50(34)40(52)36(48-42(55)56)30-11-5-2-6-12-30/h1-6,9-12,15-18,25-26,33-36,47-48H,7-8,13-14,19-24H2,(H,43,45)(H,44,46)(H,53,54)(H,55,56)/t33-,34?,35+,36?/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

[(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 758.88 g/mol, XLogP of 6.05, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[2-[4-[2-[2-[1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]ethyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 67004138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).