(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid

C26H30F3N5O7 — CID 86709949

About (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 86709949) has the molecular formula C26H30F3N5O7 and a molecular weight of 581.55 g/mol. Its IUPAC name is (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 86709949
• Molecular Formula: C26H30F3N5O7
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.21
• IUPAC Name: (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid
• SMILES: CC(C)(O)c1cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H30F3N5O7/c1-25(2,41)15-3-13(4-16(7-15)26(27,28)29)20(9-22(38)39)34-21(37)12-30-23(40)14-5-17(8-18(35)6-14)33-24-31-10-19(36)11-32-24/h3-8,19-20,35-36,41H,9-12H2,1-2H3,(H,30,40)(H,34,37)(H,38,39)(H2,31,32,33)/t20-/m0/s1
• InChIKey: MGIZVHCWJBITJS-FQEVSTJZSA-N
• XLogP: 1.43
• TPSA: 192.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid (CID 86709949) is (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid is CC(C)(O)c1cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is MGIZVHCWJBITJS-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30F3N5O7/c1-25(2,41)15-3-13(4-16(7-15)26(27,28)29)20(9-22(38)39)34-21(37)12-30-23(40)14-5-17(8-18(35)6-14)33-24-31-10-19(36)11-32-24/h3-8,19-20,35-36,41H,9-12H2,1-2H3,(H,30,40)(H,34,37)(H,38,39)(H2,31,32,33)/t20-/m0/s1.

What are the key properties of (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid?

(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 581.55 g/mol, XLogP of 1.43, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 86709949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).