ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate

C32H45N3O7 — CID 18068901

About ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate (PubChem CID 18068901) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate
• PubChem CID: 18068901
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• IUPAC Name: ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C32H45N3O7/c1-9-41-27(37)16-17-33-29(38)28(24-13-10-21(4)22(5)18-24)35(20(2)3)30(39)26(34-31(40)42-32(6,7)8)19-23-11-14-25(36)15-12-23/h10-15,18,20,26,28,36H,9,16-17,19H2,1-8H3,(H,33,38)(H,34,40)
• InChIKey: KGMFYZSBBCQJQU-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate (CID 18068901) is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate?

The InChIKey is KGMFYZSBBCQJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-9-41-27(37)16-17-33-29(38)28(24-13-10-21(4)22(5)18-24)35(20(2)3)30(39)26(34-31(40)42-32(6,7)8)19-23-11-14-25(36)15-12-23/h10-15,18,20,26,28,36H,9,16-17,19H2,1-8H3,(H,33,38)(H,34,40).

What are the key properties of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate?

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate has a molecular weight of 583.73 g/mol, XLogP of 4.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18068901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).