(3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid

C39H46N8O8 — CID 59372530

About (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid

(3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid (PubChem CID 59372530) has the molecular formula C39H46N8O8 and a molecular weight of 754.85 g/mol. Its IUPAC name is (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid
• PubChem CID: 59372530
• Molecular Formula: C39H46N8O8
• Molecular Weight: 754.85 g/mol
• Exact Mass: 754.34
• IUPAC Name: (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid
• SMILES: COC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C39H46N8O8/c1-22(2)33(45-39(53)55-4)37(51)47-18-6-8-31(47)35-41-21-29(43-35)26-15-11-24(12-16-26)23-9-13-25(14-10-23)28-20-40-34(42-28)30-7-5-17-46(30)36(50)27(19-32(48)49)44-38(52)54-3/h9-16,20-22,27,30-31,33H,5-8,17-19H2,1-4H3,(H,40,42)(H,41,43)(H,44,52)(H,45,53)(H,48,49)/t27-,30-,31-,33-/m0/s1
• InChIKey: JTOSDUSHDYRZDK-UDRKEFQJSA-N
• XLogP: 5.04
• TPSA: 211.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.85
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid (CID 59372530) is (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid is COC(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid?

The InChIKey is JTOSDUSHDYRZDK-UDRKEFQJSA-N. The full InChI is InChI=1S/C39H46N8O8/c1-22(2)33(45-39(53)55-4)37(51)47-18-6-8-31(47)35-41-21-29(43-35)26-15-11-24(12-16-26)23-9-13-25(14-10-23)28-20-40-34(42-28)30-7-5-17-46(30)36(50)27(19-32(48)49)44-38(52)54-3/h9-16,20-22,27,30-31,33H,5-8,17-19H2,1-4H3,(H,40,42)(H,41,43)(H,44,52)(H,45,53)(H,48,49)/t27-,30-,31-,33-/m0/s1.

What are the key properties of (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid?

(3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid has a molecular weight of 754.85 g/mol, XLogP of 5.04, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(methoxycarbonylamino)-4-[(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]-4-oxobutanoic acid is sourced from PubChem (CID 59372530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).