4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid

C30H30N2O7 — CID 132962116

About 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid

4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid (PubChem CID 132962116) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid
• PubChem CID: 132962116
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2ccc(C(=O)O)cc2)ccc1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H30N2O7/c1-30(2,3)39-29(38)32-16-4-5-25(32)26(33)31-24-17-22(18-6-10-20(11-7-18)27(34)35)14-15-23(24)19-8-12-21(13-9-19)28(36)37/h6-15,17,25H,4-5,16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t25-/m0/s1
• InChIKey: MVBJVQLMXLGSTB-VWLOTQADSA-N
• XLogP: 5.76
• TPSA: 133.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid?

The IUPAC name of 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid (CID 132962116) is 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid?

The canonical SMILES for 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2ccc(C(=O)O)cc2)ccc1-c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid?

The InChIKey is MVBJVQLMXLGSTB-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-30(2,3)39-29(38)32-16-4-5-25(32)26(33)31-24-17-22(18-6-10-20(11-7-18)27(34)35)14-15-23(24)19-8-12-21(13-9-19)28(36)37/h6-15,17,25H,4-5,16H2,1-3H3,(H,31,33)(H,34,35)(H,36,37)/t25-/m0/s1.

What are the key properties of 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid?

4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid has a molecular weight of 530.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 132962116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).