(N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid

C51H52N6O7 — CID 69063120

About (N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid

(N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid (PubChem CID 69063120) has the molecular formula C51H52N6O7 and a molecular weight of 861.01 g/mol. Its IUPAC name is (N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid.

Molecular Properties

• Compound Name: (N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
• PubChem CID: 69063120
• Molecular Formula: C51H52N6O7
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.39
• IUPAC Name: (N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid
• SMILES: O=C(CCNCCc1ccc(O)cc1)Nc1cccc(C(=O)NCCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)N(C(=O)O)c3ccccc3-c3ccccc3)CC2)c1
• InChI: InChI=1S/C51H52N6O7/c58-42-24-22-37(23-25-42)26-30-52-31-27-48(59)54-41-17-11-16-40(36-41)49(60)53-32-35-55-33-28-43(29-34-55)64-51(63)57(47-21-10-8-19-45(47)39-14-5-2-6-15-39)56(50(61)62)46-20-9-7-18-44(46)38-12-3-1-4-13-38/h1-25,36,43,52,58H,26-35H2,(H,53,60)(H,54,59)(H,61,62)
• InChIKey: CMUWOJKBARSCJN-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 163.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.01
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid (CID 69063120) is (N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid.

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

The canonical SMILES for (N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid is O=C(CCNCCc1ccc(O)cc1)Nc1cccc(C(=O)NCCN2CCC(OC(=O)N(c3ccccc3-c3ccccc3)N(C(=O)O)c3ccccc3-c3ccccc3)CC2)c1.

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

The InChIKey is CMUWOJKBARSCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N6O7/c58-42-24-22-37(23-25-42)26-30-52-31-27-48(59)54-41-17-11-16-40(36-41)49(60)53-32-35-55-33-28-43(29-34-55)64-51(63)57(47-21-10-8-19-45(47)39-14-5-2-6-15-39)56(50(61)62)46-20-9-7-18-44(46)38-12-3-1-4-13-38/h1-25,36,43,52,58H,26-35H2,(H,53,60)(H,54,59)(H,61,62).

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

(N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid has a molecular weight of 861.01 g/mol, XLogP of 8.82, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (N-[1-[2-[[3-[3-[2-(4-hydroxyphenyl)ethylamino]propanoylamino]benzoyl]amino]ethyl]piperidin-4-yl]oxycarbonyl-2-phenylanilino)-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 69063120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).