[(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid

C39H47N9O7 — CID 67147113

About [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid

[(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid (PubChem CID 67147113) has the molecular formula C39H47N9O7 and a molecular weight of 753.86 g/mol. Its IUPAC name is [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67147113
• Molecular Formula: C39H47N9O7
• Molecular Weight: 753.86 g/mol
• Exact Mass: 753.36
• IUPAC Name: [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC(N)=O)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C39H47N9O7/c1-22(2)33(45-38(52)55-4)37(51)48-18-6-8-30(48)35-42-21-28(44-35)26-15-11-24(12-16-26)23-9-13-25(14-10-23)27-20-41-34(43-27)29-7-5-17-47(29)36(50)31(19-32(40)49)46(3)39(53)54/h9-16,20-22,29-31,33H,5-8,17-19H2,1-4H3,(H2,40,49)(H,41,43)(H,42,44)(H,45,52)(H,53,54)/t29-,30-,31-,33-/m0/s1
• InChIKey: DKWMDJOZMKQGQX-QUUJSONZSA-N
• XLogP: 4.70
• TPSA: 219.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid (CID 67147113) is [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CC(N)=O)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid?

The InChIKey is DKWMDJOZMKQGQX-QUUJSONZSA-N. The full InChI is InChI=1S/C39H47N9O7/c1-22(2)33(45-38(52)55-4)37(51)48-18-6-8-30(48)35-42-21-28(44-35)26-15-11-24(12-16-26)23-9-13-25(14-10-23)27-20-41-34(43-27)29-7-5-17-47(29)36(50)31(19-32(40)49)46(3)39(53)54/h9-16,20-22,29-31,33H,5-8,17-19H2,1-4H3,(H2,40,49)(H,41,43)(H,42,44)(H,45,52)(H,53,54)/t29-,30-,31-,33-/m0/s1.

What are the key properties of [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid?

[(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid has a molecular weight of 753.86 g/mol, XLogP of 4.70, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-amino-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67147113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).