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

C36H34ClN5O8 — CID 172966275

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

4-[(4S,5R)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(6-chloro-1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid (PubChem CID 172966275) has the molecular formula C36H34ClN5O8 and a molecular weight of 700.15 g/mol. Its IUPAC name is 4-[(4S,5R)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(6-chloro-1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(4S,5R)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(6-chloro-1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid
• PubChem CID: 172966275
• Molecular Formula: C36H34ClN5O8
• Molecular Weight: 700.15 g/mol
• Exact Mass: 699.21
• IUPAC Name: 4-[(4S,5R)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(6-chloro-1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid
• SMILES: CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3cc(Cl)ccc23)N1C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C36H34ClN5O8/c1-36(2,3)50-28-14-21(27(43)16-30(45)46)8-10-24(28)33-40-31(19-4-6-20(7-5-19)34(47)48)32(25-17-39-26-15-22(37)9-11-23(25)26)42(33)35(49)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)(H,47,48)/t31-,32+/m0/s1
• InChIKey: KHMWWQBTTNMMCG-AJQTZOPKSA-N
• XLogP: 5.45
• TPSA: 181.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.15
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(4S,5R)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(6-chloro-1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid (CID 172966275) is 4-[(4S,5R)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(6-chloro-1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid.

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

The canonical SMILES for 4-[(4S,5R)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(6-chloro-1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid is CC(C)(C)Oc1cc(C(=O)CC(=O)O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3cc(Cl)ccc23)N1C(=O)N1CCNC(=O)C1.

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

The InChIKey is KHMWWQBTTNMMCG-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H34ClN5O8/c1-36(2,3)50-28-14-21(27(43)16-30(45)46)8-10-24(28)33-40-31(19-4-6-20(7-5-19)34(47)48)32(25-17-39-26-15-22(37)9-11-23(25)26)42(33)35(49)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)(H,47,48)/t31-,32+/m0/s1.

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

4-[(4S,5R)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(6-chloro-1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid has a molecular weight of 700.15 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5R)-2-[4-(2-carboxyacetyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-5-(6-chloro-1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid is sourced from PubChem (CID 172966275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).