4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C30H32N4O5 — CID 67405581

About 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 67405581) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 67405581
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: Cc1ccccc1Nc1nc2ccc(CC(=O)N3CCC[C@H]3C(Oc3ccc(C(=O)O)cc3)N(C)C)cc2o1
• InChI: InChI=1S/C30H32N4O5/c1-19-7-4-5-8-23(19)31-30-32-24-15-10-20(17-26(24)39-30)18-27(35)34-16-6-9-25(34)28(33(2)3)38-22-13-11-21(12-14-22)29(36)37/h4-5,7-8,10-15,17,25,28H,6,9,16,18H2,1-3H3,(H,31,32)(H,36,37)/t25-,28?/m0/s1
• InChIKey: XITHPZBFJGMZBU-ALLRNTDFSA-N
• XLogP: 5.08
• TPSA: 108.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The IUPAC name of 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 67405581) is 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)N3CCC[C@H]3C(Oc3ccc(C(=O)O)cc3)N(C)C)cc2o1.

What is the InChIKey of 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The InChIKey is XITHPZBFJGMZBU-ALLRNTDFSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-19-7-4-5-8-23(19)31-30-32-24-15-10-20(17-26(24)39-30)18-27(35)34-16-6-9-25(34)28(33(2)3)38-22-13-11-21(12-14-22)29(36)37/h4-5,7-8,10-15,17,25,28H,6,9,16,18H2,1-3H3,(H,31,32)(H,36,37)/t25-,28?/m0/s1.

What are the key properties of 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 528.61 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[dimethylamino-[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 67405581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).