[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C46H55N9O6 — CID 67146166

About [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 67146166) has the molecular formula C46H55N9O6 and a molecular weight of 830.00 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• PubChem CID: 67146166
• Molecular Formula: C46H55N9O6
• Molecular Weight: 830.00 g/mol
• Exact Mass: 829.43
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• SMILES: CCN(CC)CCC(NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C46H55N9O6/c1-5-53(6-2)27-24-35(51-45(58)61-4)43(56)54-25-10-14-38(54)41-47-28-36(49-41)32-20-16-30(17-21-32)31-18-22-33(23-19-31)37-29-48-42(50-37)39-15-11-26-55(39)44(57)40(52(3)46(59)60)34-12-8-7-9-13-34/h7-9,12-13,16-23,28-29,35,38-40H,5-6,10-11,14-15,24-27H2,1-4H3,(H,47,49)(H,48,50)(H,51,58)(H,59,60)/t35?,38-,39-,40+/m0/s1
• InChIKey: FOJITGRDRRLEHT-REGVRXFRSA-N
• XLogP: 7.27
• TPSA: 180.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.00
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 67146166) is [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is CCN(CC)CCC(NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The InChIKey is FOJITGRDRRLEHT-REGVRXFRSA-N. The full InChI is InChI=1S/C46H55N9O6/c1-5-53(6-2)27-24-35(51-45(58)61-4)43(56)54-25-10-14-38(54)41-47-28-36(49-41)32-20-16-30(17-21-32)31-18-22-33(23-19-31)37-29-48-42(50-37)39-15-11-26-55(39)44(57)40(52(3)46(59)60)34-12-8-7-9-13-34/h7-9,12-13,16-23,28-29,35,38-40H,5-6,10-11,14-15,24-27H2,1-4H3,(H,47,49)(H,48,50)(H,51,58)(H,59,60)/t35?,38-,39-,40+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 830.00 g/mol, XLogP of 7.27, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(diethylamino)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 67146166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).