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

C36H49N3O6 — CID 18021200

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

tert-butyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18021200) has the molecular formula C36H49N3O6 and a molecular weight of 619.80 g/mol. Its IUPAC name is tert-butyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18021200
• Molecular Formula: C36H49N3O6
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.36
• IUPAC Name: tert-butyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C36H49N3O6/c1-11-24(4)29(38-34(43)45-36(8,9)10)32(41)39(13-3)30(27-22-18-17-21-26(27)12-2)31(40)37-28(33(42)44-35(5,6)7)23-25-19-15-14-16-20-25/h2,14-22,24,28-30H,11,13,23H2,1,3-10H3,(H,37,40)(H,38,43)
• InChIKey: SADAWYAVHTXIBK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	5.57
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-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18021200) is tert-butyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(CC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.

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

The InChIKey is SADAWYAVHTXIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O6/c1-11-24(4)29(38-34(43)45-36(8,9)10)32(41)39(13-3)30(27-22-18-17-21-26(27)12-2)31(40)37-28(33(42)44-35(5,6)7)23-25-19-15-14-16-20-25/h2,14-22,24,28-30H,11,13,23H2,1,3-10H3,(H,37,40)(H,38,43).

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

tert-butyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 619.80 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[ethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18021200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).