(2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide

C51H58N8O7 — CID 155190007

About (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide

(2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide (PubChem CID 155190007) has the molecular formula C51H58N8O7 and a molecular weight of 895.07 g/mol. Its IUPAC name is (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide
• PubChem CID: 155190007
• Molecular Formula: C51H58N8O7
• Molecular Weight: 895.07 g/mol
• Exact Mass: 894.44
• IUPAC Name: (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCCc3cc4c5c(c3)C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N5C(=O)[C@@H](N)CC4)cc21
• InChI: InChI=1S/C51H58N8O7/c1-57-41-29-31(19-23-39(41)58(51(57)66)40-24-26-44(61)55-48(40)63)13-7-3-2-4-8-14-32-27-35-20-21-37(52)50(65)59-42(30-36(28-32)46(35)59)49(64)54-38(22-25-43(53)60)47(62)56-45(33-15-9-5-10-16-33)34-17-11-6-12-18-34/h5-6,9-12,15-19,23,27-29,37-38,40,42,45H,2-4,7-8,13-14,20-22,24-26,30,52H2,1H3,(H2,53,60)(H,54,64)(H,56,62)(H,55,61,63)/t37-,38-,40?,42-/m0/s1
• InChIKey: ZODLMMOTQFMTPI-NLLXRYIGSA-N
• XLogP: 4.24
• TPSA: 220.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	895.07
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
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 (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide?

The IUPAC name of (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide (CID 155190007) is (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide.

What is the SMILES notation for (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide?

The canonical SMILES for (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCCc3cc4c5c(c3)C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N5C(=O)[C@@H](N)CC4)cc21.

What is the InChIKey of (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide?

The InChIKey is ZODLMMOTQFMTPI-NLLXRYIGSA-N. The full InChI is InChI=1S/C51H58N8O7/c1-57-41-29-31(19-23-39(41)58(51(57)66)40-24-26-44(61)55-48(40)63)13-7-3-2-4-8-14-32-27-35-20-21-37(52)50(65)59-42(30-36(28-32)46(35)59)49(64)54-38(22-25-43(53)60)47(62)56-45(33-15-9-5-10-16-33)34-17-11-6-12-18-34/h5-6,9-12,15-19,23,27-29,37-38,40,42,45H,2-4,7-8,13-14,20-22,24-26,30,52H2,1H3,(H2,53,60)(H,54,64)(H,56,62)(H,55,61,63)/t37-,38-,40?,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide?

(2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide has a molecular weight of 895.07 g/mol, XLogP of 4.24, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide is sourced from PubChem (CID 155190007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).