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

C30H47N3O6 — CID 18046671

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

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 18046671) has the molecular formula C30H47N3O6 and a molecular weight of 545.72 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 18046671
• Molecular Formula: C30H47N3O6
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.35
• IUPAC Name: ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C30H47N3O6/c1-10-38-25(34)13-14-31-27(35)26(22-12-11-19(4)20(5)16-22)33(24-17-21(24)6)28(36)23(15-18(2)3)32-29(37)39-30(7,8)9/h11-12,16,18,21,23-24,26H,10,13-15,17H2,1-9H3,(H,31,35)(H,32,37)
• InChIKey: CSNMEXOXSOTTPP-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate (CID 18046671) is ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccc(C)c(C)c1)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C.

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

The InChIKey is CSNMEXOXSOTTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O6/c1-10-38-25(34)13-14-31-27(35)26(22-12-11-19(4)20(5)16-22)33(24-17-21(24)6)28(36)23(15-18(2)3)32-29(37)39-30(7,8)9/h11-12,16,18,21,23-24,26H,10,13-15,17H2,1-9H3,(H,31,35)(H,32,37).

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

ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 545.72 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(3,4-dimethylphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18046671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).