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

C39H55N3O6 — CID 18025190

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

tert-butyl 2-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18025190) has the molecular formula C39H55N3O6 and a molecular weight of 661.88 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18025190
• Molecular Formula: C39H55N3O6
• Molecular Weight: 661.88 g/mol
• Exact Mass: 661.41
• IUPAC Name: tert-butyl 2-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C)(C)CC
• InChI: InChI=1S/C39H55N3O6/c1-13-26(4)31(41-36(46)48-38(8,9)10)34(44)42(39(11,12)15-3)32(29-24-20-19-23-28(29)14-2)33(43)40-30(35(45)47-37(5,6)7)25-27-21-17-16-18-22-27/h2,16-24,26,30-32H,13,15,25H2,1,3-12H3,(H,40,43)(H,41,46)
• InChIKey: DXLHCMRSBCTFDW-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.88
LogP ≤ 5	6.73
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-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18025190) is tert-butyl 2-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

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

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

The InChIKey is DXLHCMRSBCTFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N3O6/c1-13-26(4)31(41-36(46)48-38(8,9)10)34(44)42(39(11,12)15-3)32(29-24-20-19-23-28(29)14-2)33(43)40-30(35(45)47-37(5,6)7)25-27-21-17-16-18-22-27/h2,16-24,26,30-32H,13,15,25H2,1,3-12H3,(H,40,43)(H,41,46).

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

tert-butyl 2-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 661.88 g/mol, XLogP of 6.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(2-ethynylphenyl)-2-[2-methylbutan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18025190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).