methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate

C26H39N3O7 — CID 18046462

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

methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (PubChem CID 18046462) has the molecular formula C26H39N3O7 and a molecular weight of 505.61 g/mol. Its IUPAC name is methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• PubChem CID: 18046462
• Molecular Formula: C26H39N3O7
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.28
• IUPAC Name: methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C26H39N3O7/c1-15(2)12-18(28-25(34)36-26(4,5)6)24(33)29(19-13-16(19)3)22(17-10-8-9-11-20(17)30)23(32)27-14-21(31)35-7/h8-11,15-16,18-19,22,30H,12-14H2,1-7H3,(H,27,32)(H,28,34)
• InChIKey: MJYAFMMLDORHRL-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	2.90
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 methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate (CID 18046462) is methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1O)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C.

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

The InChIKey is MJYAFMMLDORHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O7/c1-15(2)12-18(28-25(34)36-26(4,5)6)24(33)29(19-13-16(19)3)22(17-10-8-9-11-20(17)30)23(32)27-14-21(31)35-7/h8-11,15-16,18-19,22,30H,12-14H2,1-7H3,(H,27,32)(H,28,34).

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

methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate has a molecular weight of 505.61 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(2-hydroxyphenyl)-2-[(2-methylcyclopropyl)-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18046462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).