tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate

C35H51N3O7 — CID 18039770

About tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18039770) has the molecular formula C35H51N3O7 and a molecular weight of 625.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18039770
• Molecular Formula: C35H51N3O7
• Molecular Weight: 625.81 g/mol
• Exact Mass: 625.37
• IUPAC Name: tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1cc(C)cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C35H51N3O7/c1-22(2)28(37-33(43)45-35(8,9)10)31(41)38(16-17-39)29(26-19-23(3)18-24(4)20-26)30(40)36-27(32(42)44-34(5,6)7)21-25-14-12-11-13-15-25/h11-15,18-20,22,27-29,39H,16-17,21H2,1-10H3,(H,36,40)(H,37,43)
• InChIKey: NWGBFKDEXCCRHD-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18039770) is tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate is Cc1cc(C)cc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1.

What is the InChIKey of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is NWGBFKDEXCCRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O7/c1-22(2)28(37-33(43)45-35(8,9)10)31(41)38(16-17-39)29(26-19-23(3)18-24(4)20-26)30(40)36-27(32(42)44-34(5,6)7)21-25-14-12-11-13-15-25/h11-15,18-20,22,27-29,39H,16-17,21H2,1-10H3,(H,36,40)(H,37,43).

What are the key properties of tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 625.81 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3,5-dimethylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18039770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).