propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate

C35H57N3O8 — CID 155755256

About propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate

propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate (PubChem CID 155755256) has the molecular formula C35H57N3O8 and a molecular weight of 647.85 g/mol. Its IUPAC name is propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate
• PubChem CID: 155755256
• Molecular Formula: C35H57N3O8
• Molecular Weight: 647.85 g/mol
• Exact Mass: 647.41
• IUPAC Name: propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate
• SMILES: CC(C)CC(C(=O)OC(Cc1ccc(N2CCOCC2)cc1)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H57N3O8/c1-23(2)20-28(32(40)44-25(5)6)36(10)31(39)30(22-26-12-14-27(15-13-26)38-16-18-43-19-17-38)45-33(41)29(21-24(3)4)37(11)34(42)46-35(7,8)9/h12-15,23-25,28-30H,16-22H2,1-11H3
• InChIKey: YFMIPJBDECLQFW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 114.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.85
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate?

The IUPAC name of propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate (CID 155755256) is propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate.

What is the SMILES notation for propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate?

The canonical SMILES for propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate is CC(C)CC(C(=O)OC(Cc1ccc(N2CCOCC2)cc1)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate?

The InChIKey is YFMIPJBDECLQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N3O8/c1-23(2)20-28(32(40)44-25(5)6)36(10)31(39)30(22-26-12-14-27(15-13-26)38-16-18-43-19-17-38)45-33(41)29(21-24(3)4)37(11)34(42)46-35(7,8)9/h12-15,23-25,28-30H,16-22H2,1-11H3.

What are the key properties of propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate?

propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate has a molecular weight of 647.85 g/mol, XLogP of 5.08, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-methyl-2-[methyl-[2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]amino]pentanoate is sourced from PubChem (CID 155755256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).