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

C54H65N9O6 — CID 87378778

About [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-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)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87378778) has the molecular formula C54H65N9O6 and a molecular weight of 936.17 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-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)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 87378778
• Molecular Formula: C54H65N9O6
• Molecular Weight: 936.17 g/mol
• Exact Mass: 935.51
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-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(-c2ccc(-c3ccc(-c4cccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)c4)n3-c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C54H65N9O6/c1-32(2)46(59-52(66)69-9)50(64)61-27-11-15-44(61)48-55-30-40(57-48)34-17-19-35(20-18-34)42-25-26-43(63(42)39-23-21-38(22-24-39)54(5,6)7)37-14-10-13-36(29-37)41-31-56-49(58-41)45-16-12-28-62(45)51(65)47(33(3)4)60(8)53(67)68/h10,13-14,17-26,29-33,44-47H,11-12,15-16,27-28H2,1-9H3,(H,55,57)(H,56,58)(H,59,66)(H,67,68)/t44-,45-,46-,47-/m0/s1
• InChIKey: IZEGAYWGGGJXLG-GBGBWPTHSA-N
• XLogP: 10.23
• TPSA: 181.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.17
LogP ≤ 5	10.23
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)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-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)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87378778) is [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-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)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-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)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-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(-c2ccc(-c3ccc(-c4cccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]5)c4)n3-c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is IZEGAYWGGGJXLG-GBGBWPTHSA-N. The full InChI is InChI=1S/C54H65N9O6/c1-32(2)46(59-52(66)69-9)50(64)61-27-11-15-44(61)48-55-30-40(57-48)34-17-19-35(20-18-34)42-25-26-43(63(42)39-23-21-38(22-24-39)54(5,6)7)37-14-10-13-36(29-37)41-31-56-49(58-41)45-16-12-28-62(45)51(65)47(33(3)4)60(8)53(67)68/h10,13-14,17-26,29-33,44-47H,11-12,15-16,27-28H2,1-9H3,(H,55,57)(H,56,58)(H,59,66)(H,67,68)/t44-,45-,46-,47-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[3-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-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)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 936.17 g/mol, XLogP of 10.23, 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)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87378778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).