ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

C28H45N3O7 — CID 18045561

About ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 18045561) has the molecular formula C28H45N3O7 and a molecular weight of 535.68 g/mol. Its IUPAC name is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18045561
• Molecular Formula: C28H45N3O7
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.33
• IUPAC Name: ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(CCO)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H45N3O7/c1-9-37-23(33)12-13-29-25(34)24(21-17-19(4)10-11-20(21)5)31(14-15-32)26(35)22(16-18(2)3)30-27(36)38-28(6,7)8/h10-11,17-18,22,24,32H,9,12-16H2,1-8H3,(H,29,34)(H,30,36)
• InChIKey: YLEVTCMJCWODPV-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 18045561) is ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cc(C)ccc1C)N(CCO)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

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

The InChIKey is YLEVTCMJCWODPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O7/c1-9-37-23(33)12-13-29-25(34)24(21-17-19(4)10-11-20(21)5)31(14-15-32)26(35)22(16-18(2)3)30-27(36)38-28(6,7)8/h10-11,17-18,22,24,32H,9,12-16H2,1-8H3,(H,29,34)(H,30,36).

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

ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 535.68 g/mol, XLogP of 3.17, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(2,5-dimethylphenyl)-2-[2-hydroxyethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18045561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).