ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate

C31H41N3O7 — CID 18214093

About ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate (PubChem CID 18214093) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• PubChem CID: 18214093
• Molecular Formula: C31H41N3O7
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.29
• IUPAC Name: ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C31H41N3O7/c1-6-40-25(35)17-18-32-28(37)26(23-14-10-11-20(2)27(23)36)34(22-15-16-22)29(38)24(19-21-12-8-7-9-13-21)33-30(39)41-31(3,4)5/h7-14,22,24,26,36H,6,15-19H2,1-5H3,(H,32,37)(H,33,39)
• InChIKey: XQEPCBZBYTWJTI-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate (CID 18214093) is ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1cccc(C)c1O)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-hydroxy-3-methylphenyl)acetyl]amino]propanoate?

The InChIKey is XQEPCBZBYTWJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-6-40-25(35)17-18-32-28(37)26(23-14-10-11-20(2)27(23)36)34(22-15-16-22)29(38)24(19-21-12-8-7-9-13-21)33-30(39)41-31(3,4)5/h7-14,22,24,26,36H,6,15-19H2,1-5H3,(H,32,37)(H,33,39).

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

ethyl 3-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]propanoate has a molecular weight of 567.68 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxy-3-methylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18214093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).