tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C30H34Cl2F6N2O5 — CID 87798929

About tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 87798929) has the molecular formula C30H34Cl2F6N2O5 and a molecular weight of 687.51 g/mol. Its IUPAC name is tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• PubChem CID: 87798929
• Molecular Formula: C30H34Cl2F6N2O5
• Molecular Weight: 687.51 g/mol
• Exact Mass: 686.17
• IUPAC Name: tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H34Cl2F6N2O5/c1-27(2,3)44-24(41)9-10-40(16-18-11-19(29(33,34)35)15-20(12-18)30(36,37)38)25(42)23(39-26(43)45-28(4,5)6)14-17-7-8-21(31)22(32)13-17/h7-8,11-13,15,23H,9-10,14,16H2,1-6H3,(H,39,43)
• InChIKey: AJNHGZUWSDMAAG-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.51
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 87798929) is tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is CC(C)(C)OC(=O)CCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

The InChIKey is AJNHGZUWSDMAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2F6N2O5/c1-27(2,3)44-24(41)9-10-40(16-18-11-19(29(33,34)35)15-20(12-18)30(36,37)38)25(42)23(39-26(43)45-28(4,5)6)14-17-7-8-21(31)22(32)13-17/h7-8,11-13,15,23H,9-10,14,16H2,1-6H3,(H,39,43).

What are the key properties of tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?

tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 687.51 g/mol, XLogP of 8.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 87798929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).