tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate

C37H50N4O7 — CID 18063950

About tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18063950) has the molecular formula C37H50N4O7 and a molecular weight of 662.83 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18063950
• Molecular Formula: C37H50N4O7
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.37
• IUPAC Name: tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C37H50N4O7/c1-11-25-19-15-16-20-26(25)30(31(43)39-28(33(45)47-36(5,6)7)23-24-17-13-12-14-18-24)41(35(2,3)4)32(44)27(21-22-29(38)42)40-34(46)48-37(8,9)10/h1,12-20,27-28,30H,21-23H2,2-10H3,(H2,38,42)(H,39,43)(H,40,46)
• InChIKey: VULKVUWOBVARAZ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18063950) is tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is C#Cc1ccccc1C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is VULKVUWOBVARAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O7/c1-11-25-19-15-16-20-26(25)30(31(43)39-28(33(45)47-36(5,6)7)23-24-17-13-12-14-18-24)41(35(2,3)4)32(44)27(21-22-29(38)42)40-34(46)48-37(8,9)10/h1,12-20,27-28,30H,21-23H2,2-10H3,(H2,38,42)(H,39,43)(H,40,46).

What are the key properties of tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 662.83 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-tert-butylamino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18063950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).