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

C38H53N3O6 — CID 18046835

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

tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18046835) has the molecular formula C38H53N3O6 and a molecular weight of 647.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18046835
• Molecular Formula: C38H53N3O6
• Molecular Weight: 647.86 g/mol
• Exact Mass: 647.39
• IUPAC Name: tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C38H53N3O6/c1-13-26-19-21-28(22-20-26)31(32(42)39-30(34(44)46-37(7,8)9)24-27-17-15-14-16-18-27)41(36(4,5)6)33(43)29(23-25(2)3)40-35(45)47-38(10,11)12/h1,14-22,25,29-31H,23-24H2,2-12H3,(H,39,42)(H,40,45)
• InChIKey: LYCXVTXWIQGMFO-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.86
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18046835) is tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

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

The InChIKey is LYCXVTXWIQGMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N3O6/c1-13-26-19-21-28(22-20-26)31(32(42)39-30(34(44)46-37(7,8)9)24-27-17-15-14-16-18-27)41(36(4,5)6)33(43)29(23-25(2)3)40-35(45)47-38(10,11)12/h1,14-22,25,29-31H,23-24H2,2-12H3,(H,39,42)(H,40,45).

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

tert-butyl 2-[[2-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 647.86 g/mol, XLogP of 6.34, 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-[tert-butyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18046835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).