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

C30H30ClN5O6S — CID 118548039

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

3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1,2-thiazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (PubChem CID 118548039) has the molecular formula C30H30ClN5O6S and a molecular weight of 624.12 g/mol. Its IUPAC name is 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1,2-thiazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1,2-thiazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• PubChem CID: 118548039
• Molecular Formula: C30H30ClN5O6S
• Molecular Weight: 624.12 g/mol
• Exact Mass: 623.16
• IUPAC Name: 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1,2-thiazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• SMILES: CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=N[C@@H](c2ccns2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C30H30ClN5O6S/c1-30(2,3)42-22-14-18(21(37)15-25(39)40)6-9-20(22)28-34-26(23-10-11-33-43-23)27(17-4-7-19(31)8-5-17)36(28)29(41)35-13-12-32-24(38)16-35/h4-11,14,26-27H,12-13,15-16H2,1-3H3,(H,32,38)(H,39,40)/t26-,27+/m0/s1
• InChIKey: SKMFNVGLAKAYNL-RRPNLBNLSA-N
• XLogP: 4.73
• TPSA: 141.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.12
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1,2-thiazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (CID 118548039) is 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1,2-thiazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1,2-thiazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid is CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=N[C@@H](c2ccns2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1.

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

The InChIKey is SKMFNVGLAKAYNL-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H30ClN5O6S/c1-30(2,3)42-22-14-18(21(37)15-25(39)40)6-9-20(22)28-34-26(23-10-11-33-43-23)27(17-4-7-19(31)8-5-17)36(28)29(41)35-13-12-32-24(38)16-35/h4-11,14,26-27H,12-13,15-16H2,1-3H3,(H,32,38)(H,39,40)/t26-,27+/m0/s1.

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

3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1,2-thiazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid has a molecular weight of 624.12 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4R,5R)-5-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4-(1,2-thiazol-5-yl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 118548039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).