ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate

C29H46N4O7 — CID 18064326

About ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18064326) has the molecular formula C29H46N4O7 and a molecular weight of 562.71 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18064326
• Molecular Formula: C29H46N4O7
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.34
• IUPAC Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1C
• InChI: InChI=1S/C29H46N4O7/c1-8-10-18-33(27(37)22(14-15-23(30)34)32-28(38)40-29(5,6)7)25(21-13-11-12-19(3)20(21)4)26(36)31-17-16-24(35)39-9-2/h11-13,22,25H,8-10,14-18H2,1-7H3,(H2,30,34)(H,31,36)(H,32,38)
• InChIKey: DZDDOXSPROWJQI-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate (CID 18064326) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate is CCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCC(=O)OCC)c1cccc(C)c1C.

What is the InChIKey of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is DZDDOXSPROWJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O7/c1-8-10-18-33(27(37)22(14-15-23(30)34)32-28(38)40-29(5,6)7)25(21-13-11-12-19(3)20(21)4)26(36)31-17-16-24(35)39-9-2/h11-13,22,25H,8-10,14-18H2,1-7H3,(H2,30,34)(H,31,36)(H,32,38).

What are the key properties of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 562.71 g/mol, XLogP of 3.20, 15 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]-butylamino]-2-(2,3-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18064326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).