methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C28H43N3O9 — CID 135383578

About methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 135383578) has the molecular formula C28H43N3O9 and a molecular weight of 565.66 g/mol. Its IUPAC name is methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 135383578
• Molecular Formula: C28H43N3O9
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.30
• IUPAC Name: methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: C=CCOC(=O)NCCCCN(Cc1ccc(OC)cc1OC)C(=O)CCC(NC(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C28H43N3O9/c1-8-17-39-26(34)29-15-9-10-16-31(19-20-11-12-21(36-5)18-23(20)37-6)24(32)14-13-22(25(33)38-7)30-27(35)40-28(2,3)4/h8,11-12,18,22H,1,9-10,13-17,19H2,2-7H3,(H,29,34)(H,30,35)
• InChIKey: WJZNZBVFSBGWMX-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 135383578) is methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is C=CCOC(=O)NCCCCN(Cc1ccc(OC)cc1OC)C(=O)CCC(NC(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is WJZNZBVFSBGWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O9/c1-8-17-39-26(34)29-15-9-10-16-31(19-20-11-12-21(36-5)18-23(20)37-6)24(32)14-13-22(25(33)38-7)30-27(35)40-28(2,3)4/h8,11-12,18,22H,1,9-10,13-17,19H2,2-7H3,(H,29,34)(H,30,35).

What are the key properties of methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 565.66 g/mol, XLogP of 3.57, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 135383578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).