methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

C32H41F3N2O8 — CID 70821832

About methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 70821832) has the molecular formula C32H41F3N2O8 and a molecular weight of 638.68 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
• PubChem CID: 70821832
• Molecular Formula: C32H41F3N2O8
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.28
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1ccc(OCCOC2CCCCO2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41F3N2O8/c1-31(2,3)45-30(40)37-25(19-22-10-14-24(15-11-22)42-17-18-44-27-7-5-6-16-43-27)28(38)36-26(29(39)41-4)20-21-8-12-23(13-9-21)32(33,34)35/h8-15,25-27H,5-7,16-20H2,1-4H3,(H,36,38)(H,37,40)/t25-,26-,27?/m0/s1
• InChIKey: JXNICSKDWJFQPO-TXIPYEPDSA-N
• XLogP: 4.96
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 70821832) is methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@H](Cc1ccc(OCCOC2CCCCO2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?

The InChIKey is JXNICSKDWJFQPO-TXIPYEPDSA-N. The full InChI is InChI=1S/C32H41F3N2O8/c1-31(2,3)45-30(40)37-25(19-22-10-14-24(15-11-22)42-17-18-44-27-7-5-6-16-43-27)28(38)36-26(29(39)41-4)20-21-8-12-23(13-9-21)32(33,34)35/h8-15,25-27H,5-7,16-20H2,1-4H3,(H,36,38)(H,37,40)/t25-,26-,27?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?

methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 638.68 g/mol, XLogP of 4.96, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 70821832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).