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

C42H46N4O6 — CID 129017801

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

[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid (PubChem CID 129017801) has the molecular formula C42H46N4O6 and a molecular weight of 702.85 g/mol. Its IUPAC name is [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid
• PubChem CID: 129017801
• Molecular Formula: C42H46N4O6
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.34
• IUPAC Name: [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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)CCCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H46N4O6/c47-38(32-19-8-3-9-20-32)24-14-25-39(48)46-29-34-22-11-10-21-33(34)27-37(46)41(50)43-26-13-12-23-36(45-42(51)52)40(49)44-28-35(30-15-4-1-5-16-30)31-17-6-2-7-18-31/h1-11,15-22,35-37,45H,12-14,23-29H2,(H,43,50)(H,44,49)(H,51,52)/t36-,37-/m0/s1
• InChIKey: KEZMDKWKSLENCJ-BCRBLDSWSA-N
• XLogP: 5.86
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	5.86
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-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid (CID 129017801) is [(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-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-(5-oxo-5-phenylpentanoyl)-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)CCCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1.

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

The InChIKey is KEZMDKWKSLENCJ-BCRBLDSWSA-N. The full InChI is InChI=1S/C42H46N4O6/c47-38(32-19-8-3-9-20-32)24-14-25-39(48)46-29-34-22-11-10-21-33(34)27-37(46)41(50)43-26-13-12-23-36(45-42(51)52)40(49)44-28-35(30-15-4-1-5-16-30)31-17-6-2-7-18-31/h1-11,15-22,35-37,45H,12-14,23-29H2,(H,43,50)(H,44,49)(H,51,52)/t36-,37-/m0/s1.

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

[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid has a molecular weight of 702.85 g/mol, XLogP of 5.86, 17 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-(5-oxo-5-phenylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamic acid is sourced from PubChem (CID 129017801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).