methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate

C27H39N3O6 — CID 18045712

About methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate

methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate (PubChem CID 18045712) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
• PubChem CID: 18045712
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
• SMILES: C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N3O6/c1-9-15-30(25(33)21(16-18(3)4)29-26(34)36-27(5,6)7)23(24(32)28-17-22(31)35-8)20-14-12-11-13-19(20)10-2/h2,11-14,18,21,23H,9,15-17H2,1,3-8H3,(H,28,32)(H,29,34)
• InChIKey: SUXAHAVLCKTRAG-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	3.18
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 methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate (CID 18045712) is methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate is C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

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

The InChIKey is SUXAHAVLCKTRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-9-15-30(25(33)21(16-18(3)4)29-26(34)36-27(5,6)7)23(24(32)28-17-22(31)35-8)20-14-12-11-13-19(20)10-2/h2,11-14,18,21,23H,9,15-17H2,1,3-8H3,(H,28,32)(H,29,34).

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

methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate has a molecular weight of 501.62 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate is sourced from PubChem (CID 18045712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).