tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate

C34H49N3O6 — CID 18020855

About tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18020855) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18020855
• Molecular Formula: C34H49N3O6
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.36
• IUPAC Name: tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1
• InChI: InChI=1S/C34H49N3O6/c1-11-23(3)27(36-32(41)43-34(7,8)9)30(39)37(10)28(25-19-17-22(2)18-20-25)29(38)35-26(31(40)42-33(4,5)6)21-24-15-13-12-14-16-24/h12-20,23,26-28H,11,21H2,1-10H3,(H,35,38)(H,36,41)
• InChIKey: CWLSKFBVINVGOW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18020855) is tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(C)cc1.

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

The InChIKey is CWLSKFBVINVGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-11-23(3)27(36-32(41)43-34(7,8)9)30(39)37(10)28(25-19-17-22(2)18-20-25)29(38)35-26(31(40)42-33(4,5)6)21-24-15-13-12-14-16-24/h12-20,23,26-28H,11,21H2,1-10H3,(H,35,38)(H,36,41).

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

tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 595.78 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18020855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).