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

C41H44N4O6 — CID 129032347

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

[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid (PubChem CID 129032347) has the molecular formula C41H44N4O6 and a molecular weight of 688.83 g/mol. Its IUPAC name is [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
• PubChem CID: 129032347
• Molecular Formula: C41H44N4O6
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.33
• IUPAC Name: [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H44N4O6/c46-37(31-18-8-3-9-19-31)23-24-38(47)45-28-33-21-11-10-20-32(33)26-36(45)40(49)42-25-13-12-22-35(44-41(50)51)39(48)43-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30/h1-11,14-21,34-36,44H,12-13,22-28H2,(H,42,49)(H,43,48)(H,50,51)/t35-,36-/m0/s1
• InChIKey: WMFMINDBUWDDRO-ZPGRZCPFSA-N
• XLogP: 5.47
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid (CID 129032347) is [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid is O=C(O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.

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

The InChIKey is WMFMINDBUWDDRO-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H44N4O6/c46-37(31-18-8-3-9-19-31)23-24-38(47)45-28-33-21-11-10-20-32(33)26-36(45)40(49)42-25-13-12-22-35(44-41(50)51)39(48)43-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30/h1-11,14-21,34-36,44H,12-13,22-28H2,(H,42,49)(H,43,48)(H,50,51)/t35-,36-/m0/s1.

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

[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid has a molecular weight of 688.83 g/mol, XLogP of 5.47, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid is sourced from PubChem (CID 129032347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).