[1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid

C41H46N4O5 — CID 129017780

About [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid

[1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid (PubChem CID 129017780) has the molecular formula C41H46N4O5 and a molecular weight of 674.84 g/mol. Its IUPAC name is [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
• PubChem CID: 129017780
• Molecular Formula: C41H46N4O5
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.35
• IUPAC Name: [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
• SMILES: O=C(O)NC(CCCCNC(=O)C1Cc2ccccc2CN1C(=O)CCCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H46N4O5/c46-38(25-14-17-30-15-4-1-5-16-30)45-29-34-23-11-10-22-33(34)27-37(45)40(48)42-26-13-12-24-36(44-41(49)50)39(47)43-28-35(31-18-6-2-7-19-31)32-20-8-3-9-21-32/h1-11,15-16,18-23,35-37,44H,12-14,17,24-29H2,(H,42,48)(H,43,47)(H,49,50)
• InChIKey: PFMQPBRLWVXOTG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid?

The IUPAC name of [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid (CID 129017780) is [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid.

What is the SMILES notation for [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid?

The canonical SMILES for [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid is O=C(O)NC(CCCCNC(=O)C1Cc2ccccc2CN1C(=O)CCCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.

What is the InChIKey of [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid?

The InChIKey is PFMQPBRLWVXOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O5/c46-38(25-14-17-30-15-4-1-5-16-30)45-29-34-23-11-10-22-33(34)27-37(45)40(48)42-26-13-12-24-36(44-41(49)50)39(47)43-28-35(31-18-6-2-7-19-31)32-20-8-3-9-21-32/h1-11,15-16,18-23,35-37,44H,12-14,17,24-29H2,(H,42,48)(H,43,47)(H,49,50).

What are the key properties of [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid?

[1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid has a molecular weight of 674.84 g/mol, XLogP of 5.83, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,2-diphenylethylamino)-1-oxo-6-[[2-(4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid is sourced from PubChem (CID 129017780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).