[(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C50H58F3N9O6 — CID 87571841

About [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87571841) has the molecular formula C50H58F3N9O6 and a molecular weight of 938.07 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]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-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 87571841
• Molecular Formula: C50H58F3N9O6
• Molecular Weight: 938.07 g/mol
• Exact Mass: 937.45
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@H]3CC[C@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(C(F)(F)F)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C50H58F3N9O6/c1-28(2)42(58-48(65)66)46(63)60-24-6-8-40(60)44-54-26-36(56-44)30-10-14-32(15-11-30)38-22-23-39(62(38)35-20-18-34(19-21-35)50(51,52)53)33-16-12-31(13-17-33)37-27-55-45(57-37)41-9-7-25-61(41)47(64)43(29(3)4)59-49(67)68-5/h10-21,26-29,38-43,58H,6-9,22-25H2,1-5H3,(H,54,56)(H,55,57)(H,59,67)(H,65,66)/t38-,39-,40+,41+,42+,43+/m1/s1
• InChIKey: VDHUDVPFNMAMQX-UEECLIOXSA-N
• XLogP: 9.57
• TPSA: 188.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.07
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]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-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 87571841) is [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]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-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]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-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@H]3CC[C@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(C(F)(F)F)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is VDHUDVPFNMAMQX-UEECLIOXSA-N. The full InChI is InChI=1S/C50H58F3N9O6/c1-28(2)42(58-48(65)66)46(63)60-24-6-8-40(60)44-54-26-36(56-44)30-10-14-32(15-11-30)38-22-23-39(62(38)35-20-18-34(19-21-35)50(51,52)53)33-16-12-31(13-17-33)37-27-55-45(57-37)41-9-7-25-61(41)47(64)43(29(3)4)59-49(67)68-5/h10-21,26-29,38-43,58H,6-9,22-25H2,1-5H3,(H,54,56)(H,55,57)(H,59,67)(H,65,66)/t38-,39-,40+,41+,42+,43+/m1/s1.

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

[(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 938.07 g/mol, XLogP of 9.57, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87571841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).