tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C37H55N3O6 — CID 18041795

About tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18041795) has the molecular formula C37H55N3O6 and a molecular weight of 637.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18041795
• Molecular Formula: C37H55N3O6
• Molecular Weight: 637.86 g/mol
• Exact Mass: 637.41
• IUPAC Name: tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C
• InChI: InChI=1S/C37H55N3O6/c1-13-26(6)40(33(42)30(23(2)3)39-35(44)46-37(10,11)12)31(28-20-19-24(4)21-25(28)5)32(41)38-29(34(43)45-36(7,8)9)22-27-17-15-14-16-18-27/h14-21,23,26,29-31H,13,22H2,1-12H3,(H,38,41)(H,39,44)
• InChIKey: MEZYGSJMQXXMPY-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.86
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18041795) is tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is CCC(C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is MEZYGSJMQXXMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O6/c1-13-26(6)40(33(42)30(23(2)3)39-35(44)46-37(10,11)12)31(28-20-19-24(4)21-25(28)5)32(41)38-29(34(43)45-36(7,8)9)22-27-17-15-14-16-18-27/h14-21,23,26,29-31H,13,22H2,1-12H3,(H,38,41)(H,39,44).

What are the key properties of tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 637.86 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[butan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18041795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).