(3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid

C25H28F3N5O5 — CID 72948604

About (3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 72948604) has the molecular formula C25H28F3N5O5 and a molecular weight of 535.52 g/mol. Its IUPAC name is (3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 72948604
• Molecular Formula: C25H28F3N5O5
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.20
• IUPAC Name: (3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)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)c2cccc(NC3=NCCN3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H28F3N5O5/c1-24(2,38)16-8-15(9-17(11-16)25(26,27)28)19(12-21(35)36)33-20(34)13-31-22(37)14-4-3-5-18(10-14)32-23-29-6-7-30-23/h3-5,8-11,19,38H,6-7,12-13H2,1-2H3,(H,31,37)(H,33,34)(H,35,36)(H2,29,30,32)/t19-/m0/s1
• InChIKey: NCSRZZSHPZHSGM-IBGZPJMESA-N
• XLogP: 2.37
• TPSA: 152.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid (CID 72948604) is (3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)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-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)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)c2cccc(NC3=NCCN3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of (3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is NCSRZZSHPZHSGM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28F3N5O5/c1-24(2,38)16-8-15(9-17(11-16)25(26,27)28)19(12-21(35)36)33-20(34)13-31-22(37)14-4-3-5-18(10-14)32-23-29-6-7-30-23/h3-5,8-11,19,38H,6-7,12-13H2,1-2H3,(H,31,37)(H,33,34)(H,35,36)(H2,29,30,32)/t19-/m0/s1.

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

(3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 535.52 g/mol, XLogP of 2.37, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 72948604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).