ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

C32H43N3O6 — CID 18214153

About ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (PubChem CID 18214153) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• PubChem CID: 18214153
• Molecular Formula: C32H43N3O6
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.32
• IUPAC Name: ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C32H43N3O6/c1-7-40-26(36)18-19-33-29(37)28(27-21(2)12-11-13-22(27)3)35(24-16-17-24)30(38)25(20-23-14-9-8-10-15-23)34-31(39)41-32(4,5)6/h8-15,24-25,28H,7,16-20H2,1-6H3,(H,33,37)(H,34,39)
• InChIKey: AAZUQCRIWPSRPR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate (CID 18214153) is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1c(C)cccc1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

The InChIKey is AAZUQCRIWPSRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-7-40-26(36)18-19-33-29(37)28(27-21(2)12-11-13-22(27)3)35(24-16-17-24)30(38)25(20-23-14-9-8-10-15-23)34-31(39)41-32(4,5)6/h8-15,24-25,28H,7,16-20H2,1-6H3,(H,33,37)(H,34,39).

What are the key properties of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate?

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate has a molecular weight of 565.71 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2,6-dimethylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18214153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).