[(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C53H67N9O6 — CID 87083277

About [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87083277) has the molecular formula C53H67N9O6 and a molecular weight of 926.18 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 87083277
• Molecular Formula: C53H67N9O6
• Molecular Weight: 926.18 g/mol
• Exact Mass: 925.52
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(C3(c4cccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)c4)CN(c4ccc(C(C)(C)C)cc4)C3)c2)[nH]1)C(C)C
• InChI: InChI=1S/C53H67N9O6/c1-32(2)44(58-50(65)68-9)48(63)61-24-12-18-42(61)46-54-28-40(56-46)34-14-10-16-37(26-34)53(30-60(31-53)39-22-20-36(21-23-39)52(5,6)7)38-17-11-15-35(27-38)41-29-55-47(57-41)43-19-13-25-62(43)49(64)45(33(3)4)59(8)51(66)67/h10-11,14-17,20-23,26-29,32-33,42-45H,12-13,18-19,24-25,30-31H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,66,67)/t42-,43-,44-,45-/m0/s1
• InChIKey: PXVNWLHECOIVKL-HRBFTXTFSA-N
• XLogP: 8.91
• TPSA: 180.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.18
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87083277) is [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cccc(C3(c4cccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)c4)CN(c4ccc(C(C)(C)C)cc4)C3)c2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is PXVNWLHECOIVKL-HRBFTXTFSA-N. The full InChI is InChI=1S/C53H67N9O6/c1-32(2)44(58-50(65)68-9)48(63)61-24-12-18-42(61)46-54-28-40(56-46)34-14-10-16-37(26-34)53(30-60(31-53)39-22-20-36(21-23-39)52(5,6)7)38-17-11-15-35(27-38)41-29-55-47(57-41)43-19-13-25-62(43)49(64)45(33(3)4)59(8)51(66)67/h10-11,14-17,20-23,26-29,32-33,42-45H,12-13,18-19,24-25,30-31H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,66,67)/t42-,43-,44-,45-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 926.18 g/mol, XLogP of 8.91, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-3-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]azetidin-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87083277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).