2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C66H93N11O18S — CID 153332037

About 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 153332037) has the molecular formula C66H93N11O18S and a molecular weight of 1360.60 g/mol. Its IUPAC name is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 153332037
• Molecular Formula: C66H93N11O18S
• Molecular Weight: 1360.60 g/mol
• Exact Mass: 1359.64
• IUPAC Name: 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O
• InChI: InChI=1S/C66H93N11O18S/c1-88-26-27-90-30-31-92-34-35-94-38-39-95-37-36-93-33-32-91-29-28-89-25-19-59(78)70-20-6-4-12-56(74-61(80)43-72-60(79)41-58(65(85)86)96-46-54(67)64(83)84)62(81)71-21-5-2-3-7-24-77-63(82)53(51-10-8-13-55-52(51)11-9-22-69-55)40-57(75-77)47-14-16-50(17-15-47)73-66(87)76-44-48-18-23-68-42-49(48)45-76/h8-11,13-18,22-23,42,53-54,56,58H,2-7,12,19-21,24-41,43-46,67H2,1H3,(H,70,78)(H,71,81)(H,72,79)(H,73,87)(H,74,80)(H,83,84)(H,85,86)/t53?,54-,56-,58?/m0/s1
• InChIKey: PQNXGZRYKTXXOS-WLZMOACUSA-N
• XLogP: 3.60
• TPSA: 381.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 153332037) is 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O.

What is the InChIKey of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is PQNXGZRYKTXXOS-WLZMOACUSA-N. The full InChI is InChI=1S/C66H93N11O18S/c1-88-26-27-90-30-31-92-34-35-94-38-39-95-37-36-93-33-32-91-29-28-89-25-19-59(78)70-20-6-4-12-56(74-61(80)43-72-60(79)41-58(65(85)86)96-46-54(67)64(83)84)62(81)71-21-5-2-3-7-24-77-63(82)53(51-10-8-13-55-52(51)11-9-22-69-55)40-57(75-77)47-14-16-50(17-15-47)73-66(87)76-44-48-18-23-68-42-49(48)45-76/h8-11,13-18,22-23,42,53-54,56,58H,2-7,12,19-21,24-41,43-46,67H2,1H3,(H,70,78)(H,71,81)(H,72,79)(H,73,87)(H,74,80)(H,83,84)(H,85,86)/t53?,54-,56-,58?/m0/s1.

What are the key properties of 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 1360.60 g/mol, XLogP of 3.60, 50 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[2-[[(2S)-1-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylamino]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 153332037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).