(2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C53H69N7O12 — CID 155189598

About (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 155189598) has the molecular formula C53H69N7O12 and a molecular weight of 996.17 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• PubChem CID: 155189598
• Molecular Formula: C53H69N7O12
• Molecular Weight: 996.17 g/mol
• Exact Mass: 995.50
• IUPAC Name: (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• SMILES: C[C@@H](OCc1ccc(CCCNC(=O)COCCOCCOCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)CCC3
• InChI: InChI=1S/C53H69N7O12/c1-35(41(18-21-46(54)61)56-52(66)45-32-40-11-3-9-39-10-4-12-49(64)60(45)50(39)40)72-33-38-15-13-36(14-16-38)7-5-23-55-48(63)34-71-30-29-70-28-27-69-26-25-68-24-6-8-37-17-19-42-44(31-37)58(2)53(67)59(42)43-20-22-47(62)57-51(43)65/h3,9,11,13-17,19,31,35,41,43,45H,4-8,10,12,18,20-30,32-34H2,1-2H3,(H2,54,61)(H,55,63)(H,56,66)(H,57,62,65)/t35-,41+,43?,45+/m1/s1
• InChIKey: ZFRUSGGCNJPAPW-RZGHQQSKSA-N
• XLogP: 3.02
• TPSA: 240.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.17
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The IUPAC name of (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155189598) is (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is C[C@@H](OCc1ccc(CCCNC(=O)COCCOCCOCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)CCC3.

What is the InChIKey of (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The InChIKey is ZFRUSGGCNJPAPW-RZGHQQSKSA-N. The full InChI is InChI=1S/C53H69N7O12/c1-35(41(18-21-46(54)61)56-52(66)45-32-40-11-3-9-39-10-4-12-49(64)60(45)50(39)40)72-33-38-15-13-36(14-16-38)7-5-23-55-48(63)34-71-30-29-70-28-27-69-26-25-68-24-6-8-37-17-19-42-44(31-37)58(2)53(67)59(42)43-20-22-47(62)57-51(43)65/h3,9,11,13-17,19,31,35,41,43,45H,4-8,10,12,18,20-30,32-34H2,1-2H3,(H2,54,61)(H,55,63)(H,56,66)(H,57,62,65)/t35-,41+,43?,45+/m1/s1.

What are the key properties of (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

(2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 996.17 g/mol, XLogP of 3.02, 29 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 155189598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).