methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate

C38H53N7O7 — CID 167193013

About methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate

methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate (PubChem CID 167193013) has the molecular formula C38H53N7O7 and a molecular weight of 719.88 g/mol. Its IUPAC name is methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
• PubChem CID: 167193013
• Molecular Formula: C38H53N7O7
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.40
• IUPAC Name: methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
• SMILES: [H]/N=C(/CNc1cccc(C(=O)N[C@@H](C)c2cccc(OCCCCCCOCCOCCOCCCC(=O)OC)c2)c1)N(C)/C(=N/[H])c1ccncn1
• InChI: InChI=1S/C38H53N7O7/c1-29(44-38(47)31-12-8-13-32(25-31)42-27-35(39)45(2)37(40)34-16-17-41-28-43-34)30-11-9-14-33(26-30)52-20-7-5-4-6-18-49-21-23-51-24-22-50-19-10-15-36(46)48-3/h8-9,11-14,16-17,25-26,28-29,39-40,42H,4-7,10,15,18-24,27H2,1-3H3,(H,44,47)/b39-35-,40-37+/t29-/m0/s1
• InChIKey: UNTLHZVILZLGKZ-LCVQVFDSSA-N
• XLogP: 5.26
• TPSA: 181.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate?

The IUPAC name of methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate (CID 167193013) is methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate.

What is the SMILES notation for methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate?

The canonical SMILES for methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate is [H]/N=C(/CNc1cccc(C(=O)N[C@@H](C)c2cccc(OCCCCCCOCCOCCOCCCC(=O)OC)c2)c1)N(C)/C(=N/[H])c1ccncn1.

What is the InChIKey of methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate?

The InChIKey is UNTLHZVILZLGKZ-LCVQVFDSSA-N. The full InChI is InChI=1S/C38H53N7O7/c1-29(44-38(47)31-12-8-13-32(25-31)42-27-35(39)45(2)37(40)34-16-17-41-28-43-34)30-11-9-14-33(26-30)52-20-7-5-4-6-18-49-21-23-51-24-22-50-19-10-15-36(46)48-3/h8-9,11-14,16-17,25-26,28-29,39-40,42H,4-7,10,15,18-24,27H2,1-3H3,(H,44,47)/b39-35-,40-37+/t29-/m0/s1.

What are the key properties of methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate?

methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate has a molecular weight of 719.88 g/mol, XLogP of 5.26, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[6-[3-[(1S)-1-[[3-[[2-imino-2-[methyl(pyrimidine-4-carboximidoyl)amino]ethyl]amino]benzoyl]amino]ethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 167193013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).