tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate

C38H57N3O7 — CID 18037235

About tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18037235) has the molecular formula C38H57N3O7 and a molecular weight of 667.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18037235
• Molecular Formula: C38H57N3O7
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.42
• IUPAC Name: tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c(C)c1
• InChI: InChI=1S/C38H57N3O7/c1-24(2)17-19-27(5)41(34(44)31(23-42)40-36(46)48-38(9,10)11)32(29-20-18-25(3)21-26(29)4)33(43)39-30(35(45)47-37(6,7)8)22-28-15-13-12-14-16-28/h12-16,18,20-21,24,27,30-32,42H,17,19,22-23H2,1-11H3,(H,39,43)(H,40,46)
• InChIKey: FBHPNUJPTBUOMB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate (CID 18037235) is tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate is Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c(C)c1.

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

The InChIKey is FBHPNUJPTBUOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O7/c1-24(2)17-19-27(5)41(34(44)31(23-42)40-36(46)48-38(9,10)11)32(29-20-18-25(3)21-26(29)4)33(43)39-30(35(45)47-37(6,7)8)22-28-15-13-12-14-16-28/h12-16,18,20-21,24,27,30-32,42H,17,19,22-23H2,1-11H3,(H,39,43)(H,40,46).

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

tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 667.89 g/mol, XLogP of 5.95, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2,4-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18037235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).