(2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C37H48N8O7S — CID 155586104

About (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 155586104) has the molecular formula C37H48N8O7S and a molecular weight of 748.91 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• PubChem CID: 155586104
• Molecular Formula: C37H48N8O7S
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.34
• IUPAC Name: (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• SMILES: C[C@H]1CC(=O)N(CCCCCNC(=O)CCCCCN2C(=O)C[C@@H](SC[C@H](N)C(=O)O)C2=O)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1
• InChI: InChI=1S/C37H48N8O7S/c1-24-18-33(48)45(42-34(24)25-9-11-28(12-10-25)41-37(52)43-21-26-13-15-39-20-27(26)22-43)17-7-3-5-14-40-31(46)8-4-2-6-16-44-32(47)19-30(35(44)49)53-23-29(38)36(50)51/h9-13,15,20,24,29-30H,2-8,14,16-19,21-23,38H2,1H3,(H,40,46)(H,41,52)(H,50,51)/t24-,29-,30+/m0/s1
• InChIKey: OHPNEHCVWZOCPP-QZFRTWIZSA-N
• XLogP: 3.32
• TPSA: 207.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 155586104) is (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is C[C@H]1CC(=O)N(CCCCCNC(=O)CCCCCN2C(=O)C[C@@H](SC[C@H](N)C(=O)O)C2=O)N=C1c1ccc(NC(=O)N2Cc3ccncc3C2)cc1.

What is the InChIKey of (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The InChIKey is OHPNEHCVWZOCPP-QZFRTWIZSA-N. The full InChI is InChI=1S/C37H48N8O7S/c1-24-18-33(48)45(42-34(24)25-9-11-28(12-10-25)41-37(52)43-21-26-13-15-39-20-27(26)22-43)17-7-3-5-14-40-31(46)8-4-2-6-16-44-32(47)19-30(35(44)49)53-23-29(38)36(50)51/h9-13,15,20,24,29-30H,2-8,14,16-19,21-23,38H2,1H3,(H,40,46)(H,41,52)(H,50,51)/t24-,29-,30+/m0/s1.

What are the key properties of (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

(2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 748.91 g/mol, XLogP of 3.32, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[(3R)-1-[6-[5-[(4S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]pentylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 155586104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).