[(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid

About [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid

[(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid (PubChem CID 129017757) has the molecular formula C41H44N4O6 and a molecular weight of 688.83 g/mol. Its IUPAC name is [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid.

Molecular Properties

Compound Name	[(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid
PubChem CID	129017757
Molecular Formula	C41H44N4O6
Molecular Weight	688.83 g/mol
Exact Mass	688.33
IUPAC Name	[(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid
SMILES	O=C(O)NCCCC[C@H](NC(=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)44-35(22-12-13-25-42-41(50)51)39(48)43-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30/h1-11,14-21,34-36,42H,12-13,22-28H2,(H,43,48)(H,44,49)(H,50,51)/t35-,36-/m0/s1
InChIKey	MQMVBCRYOWMRLJ-ZPGRZCPFSA-N
XLogP	5.47
TPSA	144.91 Å²
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid?

The IUPAC name of [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid (CID 129017757) is [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid.

What is the SMILES notation for [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid?

The canonical SMILES for [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid is O=C(O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.

What is the InChIKey of [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid?

The InChIKey is MQMVBCRYOWMRLJ-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)44-35(22-12-13-25-42-41(50)51)39(48)43-27-34(29-14-4-1-5-15-29)30-16-6-2-7-17-30/h1-11,14-21,34-36,42H,12-13,22-28H2,(H,43,48)(H,44,49)(H,50,51)/t35-,36-/m0/s1.

What are the key properties of [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid?

[(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]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 [(5S)-6-(2,2-diphenylethylamino)-6-oxo-5-[[(3S)-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexyl]carbamic acid is sourced from PubChem (CID 129017757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).