methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate

C26H25F6N5O4 — CID 118727520

About methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate

methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 118727520) has the molecular formula C26H25F6N5O4 and a molecular weight of 585.51 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate
• PubChem CID: 118727520
• Molecular Formula: C26H25F6N5O4
• Molecular Weight: 585.51 g/mol
• Exact Mass: 585.18
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H25F6N5O4/c1-37-13-19(33-14-37)12-21(23(39)41-2)35-22(38)20(8-15-6-4-3-5-7-15)36-24(40)34-18-10-16(25(27,28)29)9-17(11-18)26(30,31)32/h3-7,9-11,13-14,20-21H,8,12H2,1-2H3,(H,35,38)(H2,34,36,40)/t20-,21-/m0/s1
• InChIKey: POEMMMZOVHRYQQ-SFTDATJTSA-N
• XLogP: 4.09
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate (CID 118727520) is methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate is COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is POEMMMZOVHRYQQ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H25F6N5O4/c1-37-13-19(33-14-37)12-21(23(39)41-2)35-22(38)20(8-15-6-4-3-5-7-15)36-24(40)34-18-10-16(25(27,28)29)9-17(11-18)26(30,31)32/h3-7,9-11,13-14,20-21H,8,12H2,1-2H3,(H,35,38)(H2,34,36,40)/t20-,21-/m0/s1.

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

methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 585.51 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenylpropanoyl]amino]-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 118727520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).