(N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid

C44H46N6O6 — CID 69060570

About (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid

(N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid (PubChem CID 69060570) has the molecular formula C44H46N6O6 and a molecular weight of 754.89 g/mol. Its IUPAC name is (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid.

Molecular Properties

• Compound Name: (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
• PubChem CID: 69060570
• Molecular Formula: C44H46N6O6
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.35
• IUPAC Name: (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
• SMILES: CNCC(=O)Nc1cccc(C(=O)N(C)CCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)N(C(=O)O)c3ccccc3-c3ccccc3)CC2)c1
• InChI: InChI=1S/C44H46N6O6/c1-45-31-41(51)46-35-19-13-18-34(30-35)42(52)47(2)28-29-48-26-24-36(25-27-48)56-44(55)50(40-23-12-10-21-38(40)33-16-7-4-8-17-33)49(43(53)54)39-22-11-9-20-37(39)32-14-5-3-6-15-32/h3-23,30,36,45H,24-29,31H2,1-2H3,(H,46,51)(H,53,54)
• InChIKey: GMDNHHCGJHFCSX-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid?

The IUPAC name of (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid (CID 69060570) is (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid.

What is the SMILES notation for (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid?

The canonical SMILES for (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid is CNCC(=O)Nc1cccc(C(=O)N(C)CCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)N(C(=O)O)c3ccccc3-c3ccccc3)CC2)c1.

What is the InChIKey of (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid?

The InChIKey is GMDNHHCGJHFCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N6O6/c1-45-31-41(51)46-35-19-13-18-34(30-35)42(52)47(2)28-29-48-26-24-36(25-27-48)56-44(55)50(40-23-12-10-21-38(40)33-16-7-4-8-17-33)49(43(53)54)39-22-11-9-20-37(39)32-14-5-3-6-15-32/h3-23,30,36,45H,24-29,31H2,1-2H3,(H,46,51)(H,53,54).

What are the key properties of (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid?

(N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid has a molecular weight of 754.89 g/mol, XLogP of 7.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (N-[1-[2-[methyl-[3-[[2-(methylamino)acetyl]amino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 69060570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).