(2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid

C21H23F6N5O4 — CID 118727518

About (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid

(2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid (PubChem CID 118727518) has the molecular formula C21H23F6N5O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
• PubChem CID: 118727518
• Molecular Formula: C21H23F6N5O4
• Molecular Weight: 523.43 g/mol
• Exact Mass: 523.17
• IUPAC Name: (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
• SMILES: CC(C)[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N[C@@H](Cc1cn(C)cn1)C(=O)O
• InChI: InChI=1S/C21H23F6N5O4/c1-10(2)16(17(33)30-15(18(34)35)7-14-8-32(3)9-28-14)31-19(36)29-13-5-11(20(22,23)24)4-12(6-13)21(25,26)27/h4-6,8-10,15-16H,7H2,1-3H3,(H,30,33)(H,34,35)(H2,29,31,36)/t15-,16-/m0/s1
• InChIKey: VHEVYTJWDOQVAE-HOTGVXAUSA-N
• XLogP: 3.42
• TPSA: 125.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid (CID 118727518) is (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid is CC(C)[C@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N[C@@H](Cc1cn(C)cn1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?

The InChIKey is VHEVYTJWDOQVAE-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H23F6N5O4/c1-10(2)16(17(33)30-15(18(34)35)7-14-8-32(3)9-28-14)31-19(36)29-13-5-11(20(22,23)24)4-12(6-13)21(25,26)27/h4-6,8-10,15-16H,7H2,1-3H3,(H,30,33)(H,34,35)(H2,29,31,36)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid?

(2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid has a molecular weight of 523.43 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-methylbutanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 118727518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).