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

C35H47N3O7 — CID 18021635

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

tert-butyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18021635) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is tert-butyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18021635
• Molecular Formula: C35H47N3O7
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.34
• IUPAC Name: tert-butyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1
• InChI: InChI=1S/C35H47N3O7/c1-11-22(3)28(37-33(43)45-35(8,9)10)31(41)38(12-2)29(25-18-19-27(39)23(4)20-25)30(40)36-26(32(42)44-34(5,6)7)21-24-16-14-13-15-17-24/h2,13-20,22,26,28-29,39H,11,21H2,1,3-10H3,(H,36,40)(H,37,43)
• InChIKey: LMRANIUUCZCDAT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18021635) is tert-butyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)c(C)c1.

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

The InChIKey is LMRANIUUCZCDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O7/c1-11-22(3)28(37-33(43)45-35(8,9)10)31(41)38(12-2)29(25-18-19-27(39)23(4)20-25)30(40)36-26(32(42)44-34(5,6)7)21-24-16-14-13-15-17-24/h2,13-20,22,26,28-29,39H,11,21H2,1,3-10H3,(H,36,40)(H,37,43).

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

tert-butyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 621.78 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18021635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).