4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

C25H23N5O5 — CID 143502187

About 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 143502187) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 143502187
• Molecular Formula: C25H23N5O5
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.17
• IUPAC Name: 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C=C1Oc2ccc(CNC(=O)c3cc(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)ncn3)cc2N1C
• InChI: InChI=1S/C25H23N5O5/c1-14(17-5-7-18(8-6-17)25(33)34)29-24(32)20-11-19(27-13-28-20)23(31)26-12-16-4-9-22-21(10-16)30(3)15(2)35-22/h4-11,13-14H,2,12H2,1,3H3,(H,26,31)(H,29,32)(H,33,34)/t14-/m0/s1
• InChIKey: FRDOCWHJTXLVNA-AWEZNQCLSA-N
• XLogP: 2.90
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (CID 143502187) is 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is C=C1Oc2ccc(CNC(=O)c3cc(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)ncn3)cc2N1C.

What is the InChIKey of 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is FRDOCWHJTXLVNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-14(17-5-7-18(8-6-17)25(33)34)29-24(32)20-11-19(27-13-28-20)23(31)26-12-16-4-9-22-21(10-16)30(3)15(2)35-22/h4-11,13-14H,2,12H2,1,3H3,(H,26,31)(H,29,32)(H,33,34)/t14-/m0/s1.

What are the key properties of 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 473.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 143502187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).