ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate

C32H52N4O7 — CID 18065691

About ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate (PubChem CID 18065691) has the molecular formula C32H52N4O7 and a molecular weight of 604.79 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18065691
• Molecular Formula: C32H52N4O7
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.38
• IUPAC Name: ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(CC)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C
• InChI: InChI=1S/C32H52N4O7/c1-9-23-13-15-24(16-14-23)28(29(39)34-20-19-27(38)42-10-2)36(22(5)12-11-21(3)4)30(40)25(17-18-26(33)37)35-31(41)43-32(6,7)8/h13-16,21-22,25,28H,9-12,17-20H2,1-8H3,(H2,33,37)(H,34,39)(H,35,41)
• InChIKey: BKRDJGJKKNJEPR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	4.17
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]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate (CID 18065691) is ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(CC)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CCC(C)C.

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

The InChIKey is BKRDJGJKKNJEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O7/c1-9-23-13-15-24(16-14-23)28(29(39)34-20-19-27(38)42-10-2)36(22(5)12-11-21(3)4)30(40)25(17-18-26(33)37)35-31(41)43-32(6,7)8/h13-16,21-22,25,28H,9-12,17-20H2,1-8H3,(H2,33,37)(H,34,39)(H,35,41).

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

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate has a molecular weight of 604.79 g/mol, XLogP of 4.17, 17 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]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18065691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).