tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate

C34H46N4O7 — CID 18049715

About tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18049715) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18049715
• Molecular Formula: C34H46N4O7
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.34
• IUPAC Name: tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C34H46N4O7/c1-9-22-17-14-18-24(19-22)28(38(10-2)30(41)25(21-27(35)39)37-32(43)45-34(6,7)8)29(40)36-26(31(42)44-33(3,4)5)20-23-15-12-11-13-16-23/h9,11-19,25-26,28H,1,10,20-21H2,2-8H3,(H2,35,39)(H,36,40)(H,37,43)
• InChIKey: ZFRIKFPVVCGCGX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18049715) is tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate is C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is ZFRIKFPVVCGCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-9-22-17-14-18-24(19-22)28(38(10-2)30(41)25(21-27(35)39)37-32(43)45-34(6,7)8)29(40)36-26(31(42)44-33(3,4)5)20-23-15-12-11-13-16-23/h9,11-19,25-26,28H,1,10,20-21H2,2-8H3,(H2,35,39)(H,36,40)(H,37,43).

What are the key properties of tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 622.76 g/mol, XLogP of 4.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18049715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).