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

C28H41N3O6 — CID 18044001

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

ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (PubChem CID 18044001) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• PubChem CID: 18044001
• Molecular Formula: C28H41N3O6
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
• SMILES: C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H41N3O6/c1-9-20-14-12-13-15-21(20)24(25(33)29-17-16-23(32)36-11-3)31(10-2)26(34)22(18-19(4)5)30-27(35)37-28(6,7)8/h1,12-15,19,22,24H,10-11,16-18H2,2-8H3,(H,29,33)(H,30,35)
• InChIKey: IPTSGMXDCDAIQH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate (CID 18044001) is ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is C#Cc1ccccc1C(C(=O)NCCC(=O)OCC)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

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

The InChIKey is IPTSGMXDCDAIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6/c1-9-20-14-12-13-15-21(20)24(25(33)29-17-16-23(32)36-11-3)31(10-2)26(34)22(18-19(4)5)30-27(35)37-28(6,7)8/h1,12-15,19,22,24H,10-11,16-18H2,2-8H3,(H,29,33)(H,30,35).

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

ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate has a molecular weight of 515.65 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 18044001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).