(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide

C49H60N8O8 — CID 171853482

About (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide

(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide (PubChem CID 171853482) has the molecular formula C49H60N8O8 and a molecular weight of 889.07 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
• PubChem CID: 171853482
• Molecular Formula: C49H60N8O8
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.45
• IUPAC Name: (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC(=O)N3CCc4ccc(C5CCC(=O)NC5=O)cc4C3)C[C@H](N)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C49H60N8O8/c50-38-30-56(44(61)15-9-3-8-14-43(60)55-26-24-31-16-17-34(28-35(31)29-55)37-19-23-42(59)53-46(37)62)27-25-36-18-21-40(57(36)49(38)65)48(64)52-39(20-22-41(51)58)47(63)54-45(32-10-4-1-5-11-32)33-12-6-2-7-13-33/h1-2,4-7,10-13,16-17,28,36-40,45H,3,8-9,14-15,18-27,29-30,50H2,(H2,51,58)(H,52,64)(H,54,63)(H,53,59,62)/t36-,37?,38+,39+,40+/m1/s1
• InChIKey: OHJSWQXTFKRQCU-JWMZBUARSA-N
• XLogP: 2.62
• TPSA: 234.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide?

The IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide (CID 171853482) is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide.

What is the SMILES notation for (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide?

The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide is NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC(=O)N3CCc4ccc(C5CCC(=O)NC5=O)cc4C3)C[C@H](N)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide?

The InChIKey is OHJSWQXTFKRQCU-JWMZBUARSA-N. The full InChI is InChI=1S/C49H60N8O8/c50-38-30-56(44(61)15-9-3-8-14-43(60)55-26-24-31-16-17-34(28-35(31)29-55)37-19-23-42(59)53-46(37)62)27-25-36-18-21-40(57(36)49(38)65)48(64)52-39(20-22-41(51)58)47(63)54-45(32-10-4-1-5-11-32)33-12-6-2-7-13-33/h1-2,4-7,10-13,16-17,28,36-40,45H,3,8-9,14-15,18-27,29-30,50H2,(H2,51,58)(H,52,64)(H,54,63)(H,53,59,62)/t36-,37?,38+,39+,40+/m1/s1.

What are the key properties of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide?

(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide has a molecular weight of 889.07 g/mol, XLogP of 2.62, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-7-oxoheptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide is sourced from PubChem (CID 171853482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).