methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate

C25H34N4O8 — CID 18062512

About methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (PubChem CID 18062512) has the molecular formula C25H34N4O8 and a molecular weight of 518.57 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• PubChem CID: 18062512
• Molecular Formula: C25H34N4O8
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.24
• IUPAC Name: methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
• SMILES: C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C25H34N4O8/c1-6-16-7-9-17(10-8-16)21(22(33)27-15-20(32)36-5)29(13-14-30)23(34)18(11-12-19(26)31)28-24(35)37-25(2,3)4/h1,7-10,18,21,30H,11-15H2,2-5H3,(H2,26,31)(H,27,33)(H,28,35)
• InChIKey: NSWDUZMBAVVHMO-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate (CID 18062512) is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is C#Cc1ccc(C(C(=O)NCC(=O)OC)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

The InChIKey is NSWDUZMBAVVHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O8/c1-6-16-7-9-17(10-8-16)21(22(33)27-15-20(32)36-5)29(13-14-30)23(34)18(11-12-19(26)31)28-24(35)37-25(2,3)4/h1,7-10,18,21,30H,11-15H2,2-5H3,(H2,26,31)(H,27,33)(H,28,35).

What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate has a molecular weight of 518.57 g/mol, XLogP of -0.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18062512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).