3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid

C33H31Cl3N4O6 — CID 118547877

About 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid

3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid (PubChem CID 118547877) has the molecular formula C33H31Cl3N4O6 and a molecular weight of 685.99 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid
• PubChem CID: 118547877
• Molecular Formula: C33H31Cl3N4O6
• Molecular Weight: 685.99 g/mol
• Exact Mass: 684.13
• IUPAC Name: 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid
• SMILES: CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=N[C@@H](c2ccccc2)[C@@H](c2cc(Cl)c(Cl)c(Cl)c2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C33H31Cl3N4O6/c1-33(2,3)46-25-15-19(24(41)16-27(43)44)9-10-21(25)31-38-29(18-7-5-4-6-8-18)30(20-13-22(34)28(36)23(35)14-20)40(31)32(45)39-12-11-37-26(42)17-39/h4-10,13-15,29-30H,11-12,16-17H2,1-3H3,(H,37,42)(H,43,44)/t29-,30+/m0/s1
• InChIKey: LPXWEYBQTBWQOO-XZWHSSHBSA-N
• XLogP: 6.58
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.99
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid?

The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid (CID 118547877) is 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid?

The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid is CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=N[C@@H](c2ccccc2)[C@@H](c2cc(Cl)c(Cl)c(Cl)c2)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid?

The InChIKey is LPXWEYBQTBWQOO-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H31Cl3N4O6/c1-33(2,3)46-25-15-19(24(41)16-27(43)44)9-10-21(25)31-38-29(18-7-5-4-6-8-18)30(20-13-22(34)28(36)23(35)14-20)40(31)32(45)39-12-11-37-26(42)17-39/h4-10,13-15,29-30H,11-12,16-17H2,1-3H3,(H,37,42)(H,43,44)/t29-,30+/m0/s1.

What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid?

3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid has a molecular weight of 685.99 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-methylpropan-2-yl)oxy]-4-[(4S,5R)-1-(3-oxopiperazine-1-carbonyl)-4-phenyl-5-(3,4,5-trichlorophenyl)-4,5-dihydroimidazol-2-yl]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 118547877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).