ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate

C28H40N4O7 — CID 18063081

About ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18063081) has the molecular formula C28H40N4O7 and a molecular weight of 544.65 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18063081
• Molecular Formula: C28H40N4O7
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.29
• IUPAC Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C28H40N4O7/c1-8-19-10-12-20(13-11-19)24(25(35)30-17-16-23(34)38-9-2)32(18(3)4)26(36)21(14-15-22(29)33)31-27(37)39-28(5,6)7/h1,10-13,18,21,24H,9,14-17H2,2-7H3,(H2,29,33)(H,30,35)(H,31,37)
• InChIKey: DVYYZDUFMIUPEU-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	2.17
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 ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate (CID 18063081) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate?

The InChIKey is DVYYZDUFMIUPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O7/c1-8-19-10-12-20(13-11-19)24(25(35)30-17-16-23(34)38-9-2)32(18(3)4)26(36)21(14-15-22(29)33)31-27(37)39-28(5,6)7/h1,10-13,18,21,24H,9,14-17H2,2-7H3,(H2,29,33)(H,30,35)(H,31,37).

What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 544.65 g/mol, XLogP of 2.17, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-propan-2-ylamino]-2-(4-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18063081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).