methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate

C32H33Cl2N3O7 — CID 58567439

About methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate

methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate (PubChem CID 58567439) has the molecular formula C32H33Cl2N3O7 and a molecular weight of 642.54 g/mol. Its IUPAC name is methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate
• PubChem CID: 58567439
• Molecular Formula: C32H33Cl2N3O7
• Molecular Weight: 642.54 g/mol
• Exact Mass: 641.17
• IUPAC Name: methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate
• SMILES: COC(=O)c1cc(CN(C)C=O)ccc1CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC(C)C)cc1
• InChI: InChI=1S/C32H33Cl2N3O7/c1-19(2)44-32(42)27(36-30(40)29-25(33)6-5-7-26(29)34)15-20-9-12-23(13-10-20)35-28(39)16-22-11-8-21(17-37(3)18-38)14-24(22)31(41)43-4/h5-14,18-19,27H,15-17H2,1-4H3,(H,35,39)(H,36,40)/t27-/m0/s1
• InChIKey: ZDBUZWUECYSDJP-MHZLTWQESA-N
• XLogP: 4.84
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate?

The IUPAC name of methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate (CID 58567439) is methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate.

What is the SMILES notation for methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate?

The canonical SMILES for methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate is COC(=O)c1cc(CN(C)C=O)ccc1CC(=O)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC(C)C)cc1.

What is the InChIKey of methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate?

The InChIKey is ZDBUZWUECYSDJP-MHZLTWQESA-N. The full InChI is InChI=1S/C32H33Cl2N3O7/c1-19(2)44-32(42)27(36-30(40)29-25(33)6-5-7-26(29)34)15-20-9-12-23(13-10-20)35-28(39)16-22-11-8-21(17-37(3)18-38)14-24(22)31(41)43-4/h5-14,18-19,27H,15-17H2,1-4H3,(H,35,39)(H,36,40)/t27-/m0/s1.

What are the key properties of methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate?

methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate has a molecular weight of 642.54 g/mol, XLogP of 4.84, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-oxo-3-propan-2-yloxypropyl]anilino]-2-oxoethyl]-5-[[formyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 58567439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).