ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate

C28H42N4O7 — CID 18052311

About ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18052311) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18052311
• Molecular Formula: C28H42N4O7
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.31
• IUPAC Name: ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C28H42N4O7/c1-8-38-23(34)9-10-30-25(35)24(19-12-16(2)11-17(3)13-19)32(21-14-18(21)4)26(36)20(15-22(29)33)31-27(37)39-28(5,6)7/h11-13,18,20-21,24H,8-10,14-15H2,1-7H3,(H2,29,33)(H,30,35)(H,31,37)
• InChIKey: IFAPJQWGSFITEQ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate (CID 18052311) is ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1C.

What is the InChIKey of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is IFAPJQWGSFITEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O7/c1-8-38-23(34)9-10-30-25(35)24(19-12-16(2)11-17(3)13-19)32(21-14-18(21)4)26(36)20(15-22(29)33)31-27(37)39-28(5,6)7/h11-13,18,20-21,24H,8-10,14-15H2,1-7H3,(H2,29,33)(H,30,35)(H,31,37).

What are the key properties of ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 546.67 g/mol, XLogP of 2.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(2-methylcyclopropyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18052311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).