(2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C38H33F3N4O7 — CID 59062675

About (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 59062675) has the molecular formula C38H33F3N4O7 and a molecular weight of 714.70 g/mol. Its IUPAC name is (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 59062675
• Molecular Formula: C38H33F3N4O7
• Molecular Weight: 714.70 g/mol
• Exact Mass: 714.23
• IUPAC Name: (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)c(-c3nc4ccccc4o3)c2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C38H33F3N4O7/c39-38(40,41)52-32-19-16-27(20-29(32)35-44-30-8-4-5-9-33(30)51-35)43-37(50)45(28-17-14-25(15-18-28)24-6-2-1-3-7-24)22-23-10-12-26(13-11-23)34(47)42-21-31(46)36(48)49/h4-6,8-20,31,46H,1-3,7,21-22H2,(H,42,47)(H,43,50)(H,48,49)/t31-/m1/s1
• InChIKey: SPOIITNCLGHJAA-WJOKGBTCSA-N
• XLogP: 7.76
• TPSA: 154.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.70
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 59062675) is (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)c(-c3nc4ccccc4o3)c2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is SPOIITNCLGHJAA-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H33F3N4O7/c39-38(40,41)52-32-19-16-27(20-29(32)35-44-30-8-4-5-9-33(30)51-35)43-37(50)45(28-17-14-25(15-18-28)24-6-2-1-3-7-24)22-23-10-12-26(13-11-23)34(47)42-21-31(46)36(48)49/h4-6,8-20,31,46H,1-3,7,21-22H2,(H,42,47)(H,43,50)(H,48,49)/t31-/m1/s1.

What are the key properties of (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 714.70 g/mol, XLogP of 7.76, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 59062675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).