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

C36H53N3O6 — CID 18047015

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

tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 18047015) has the molecular formula C36H53N3O6 and a molecular weight of 623.84 g/mol. Its IUPAC name is tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
• PubChem CID: 18047015
• Molecular Formula: C36H53N3O6
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.39
• IUPAC Name: tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate
• SMILES: CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C36H53N3O6/c1-10-11-22-39(32(41)28(23-25(2)3)38-34(43)45-36(7,8)9)30(27-20-16-13-17-21-27)31(40)37-29(33(42)44-35(4,5)6)24-26-18-14-12-15-19-26/h12-21,25,28-30H,10-11,22-24H2,1-9H3,(H,37,40)(H,38,43)
• InChIKey: KSFOTPCKKRMFID-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate (CID 18047015) is tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate is CCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.

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

The InChIKey is KSFOTPCKKRMFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N3O6/c1-10-11-22-39(32(41)28(23-25(2)3)38-34(43)45-36(7,8)9)30(27-20-16-13-17-21-27)31(40)37-29(33(42)44-35(4,5)6)24-26-18-14-12-15-19-26/h12-21,25,28-30H,10-11,22-24H2,1-9H3,(H,37,40)(H,38,43).

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

tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 623.84 g/mol, XLogP of 6.36, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18047015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).