(2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid

C40H56N8O11 — CID 155190091

About (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid

(2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid (PubChem CID 155190091) has the molecular formula C40H56N8O11 and a molecular weight of 824.93 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid
• PubChem CID: 155190091
• Molecular Formula: C40H56N8O11
• Molecular Weight: 824.93 g/mol
• Exact Mass: 824.41
• IUPAC Name: (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N4C(=O)[C@@H](NC(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C40H56N8O11/c1-40(2,3)59-38(57)43-26-22-46(20-19-24-12-15-28(47(24)36(26)54)34(52)42-25(37(55)56)13-17-31(41)49)33(51)10-8-6-5-7-9-23-11-14-27-30(21-23)45(4)39(58)48(27)29-16-18-32(50)44-35(29)53/h11,14,21,24-26,28-29H,5-10,12-13,15-20,22H2,1-4H3,(H2,41,49)(H,42,52)(H,43,57)(H,55,56)(H,44,50,53)/t24-,25+,26+,28+,29?/m1/s1
• InChIKey: YXQTVAUECAYILL-UGOPPGGFSA-N
• XLogP: 1.13
• TPSA: 261.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.93
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid (CID 155190091) is (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)N4C(=O)[C@@H](NC(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid?

The InChIKey is YXQTVAUECAYILL-UGOPPGGFSA-N. The full InChI is InChI=1S/C40H56N8O11/c1-40(2,3)59-38(57)43-26-22-46(20-19-24-12-15-28(47(24)36(26)54)34(52)42-25(37(55)56)13-17-31(41)49)33(51)10-8-6-5-7-9-23-11-14-27-30(21-23)45(4)39(58)48(27)29-16-18-32(50)44-35(29)53/h11,14,21,24-26,28-29H,5-10,12-13,15-20,22H2,1-4H3,(H2,41,49)(H,42,52)(H,43,57)(H,55,56)(H,44,50,53)/t24-,25+,26+,28+,29?/m1/s1.

What are the key properties of (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid?

(2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid has a molecular weight of 824.93 g/mol, XLogP of 1.13, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid is sourced from PubChem (CID 155190091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).