3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid

C35H33Cl2N5O6 — CID 118548031

About 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid

3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (PubChem CID 118548031) has the molecular formula C35H33Cl2N5O6 and a molecular weight of 690.58 g/mol. Its IUPAC name is 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid
• PubChem CID: 118548031
• Molecular Formula: C35H33Cl2N5O6
• Molecular Weight: 690.58 g/mol
• Exact Mass: 689.18
• IUPAC Name: 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-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](c2ccc(Cl)cc2)[C@@H](c2c[nH]c3cc(Cl)ccc23)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C35H33Cl2N5O6/c1-35(2,3)48-28-14-20(27(43)16-30(45)46)6-10-24(28)33-40-31(19-4-7-21(36)8-5-19)32(25-17-39-26-15-22(37)9-11-23(25)26)42(33)34(47)41-13-12-38-29(44)18-41/h4-11,14-15,17,31-32,39H,12-13,16,18H2,1-3H3,(H,38,44)(H,45,46)/t31-,32+/m0/s1
• InChIKey: BWTQWWNIKGKPEB-AJQTZOPKSA-N
• XLogP: 6.41
• TPSA: 144.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.58
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid?

The IUPAC name of 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid (CID 118548031) is 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid?

The canonical SMILES for 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-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](c2ccc(Cl)cc2)[C@@H](c2c[nH]c3cc(Cl)ccc23)N1C(=O)N1CCNC(=O)C1.

What is the InChIKey of 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid?

The InChIKey is BWTQWWNIKGKPEB-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H33Cl2N5O6/c1-35(2,3)48-28-14-20(27(43)16-30(45)46)6-10-24(28)33-40-31(19-4-7-21(36)8-5-19)32(25-17-39-26-15-22(37)9-11-23(25)26)42(33)34(47)41-13-12-38-29(44)18-41/h4-11,14-15,17,31-32,39H,12-13,16,18H2,1-3H3,(H,38,44)(H,45,46)/t31-,32+/m0/s1.

What are the key properties of 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid?

3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid has a molecular weight of 690.58 g/mol, XLogP of 6.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4S,5R)-5-(6-chloro-1H-indol-3-yl)-4-(4-chlorophenyl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-2-yl]-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 118548031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).