tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

C38H57N3O6 — CID 18047465

About tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18047465) has the molecular formula C38H57N3O6 and a molecular weight of 651.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18047465
• Molecular Formula: C38H57N3O6
• Molecular Weight: 651.89 g/mol
• Exact Mass: 651.42
• IUPAC Name: tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cc(C)cc(C)c1
• InChI: InChI=1S/C38H57N3O6/c1-13-27(6)41(34(43)30(19-24(2)3)40-36(45)47-38(10,11)12)32(29-21-25(4)20-26(5)22-29)33(42)39-31(35(44)46-37(7,8)9)23-28-17-15-14-16-18-28/h14-18,20-22,24,27,30-32H,13,19,23H2,1-12H3,(H,39,42)(H,40,45)
• InChIKey: FRUHXTHNFUBWML-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.89
LogP ≤ 5	6.98
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-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18047465) is tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is CCC(C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is FRUHXTHNFUBWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O6/c1-13-27(6)41(34(43)30(19-24(2)3)40-36(45)47-38(10,11)12)32(29-21-25(4)20-26(5)22-29)33(42)39-31(35(44)46-37(7,8)9)23-28-17-15-14-16-18-28/h14-18,20-22,24,27,30-32H,13,19,23H2,1-12H3,(H,39,42)(H,40,45).

What are the key properties of tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[butan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 651.89 g/mol, XLogP of 6.98, 13 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-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18047465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).