acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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

C49H62N8O11 — CID 167641683

About acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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

acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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 167641683) has the molecular formula C49H62N8O11 and a molecular weight of 939.08 g/mol. Its IUPAC name is acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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: acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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: 167641683
• Molecular Formula: C49H62N8O11
• Molecular Weight: 939.08 g/mol
• Exact Mass: 938.45
• IUPAC Name: acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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: CC(=O)O.C[C@@H](OCc1ccc(CCCNC(=O)COCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](N)CC3
• InChI: InChI=1S/C47H58N8O9.C2H4O2/c1-28(35(17-20-40(49)56)51-45(60)39-25-33-9-3-8-32-15-16-34(48)46(61)55(39)43(32)33)64-26-31-12-10-29(11-13-31)6-4-22-50-42(58)27-63-23-5-7-30-14-18-36-38(24-30)53(2)47(62)54(36)37-19-21-41(57)52-44(37)59;1-2(3)4/h3,8-14,18,24,28,34-35,37,39H,4-7,15-17,19-23,25-27,48H2,1-2H3,(H2,49,56)(H,50,58)(H,51,60)(H,52,57,59);1H3,(H,3,4)/t28-,34+,35+,37?,39+;/m1./s1
• InChIKey: FGICKTQCVQDKLA-KCJUATJNSA-N
• XLogP: 1.99
• TPSA: 276.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.08
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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 acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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 167641683) is acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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 acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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 acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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 CC(=O)O.C[C@@H](OCc1ccc(CCCNC(=O)COCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](N)CC3.

What is the InChIKey of acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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 FGICKTQCVQDKLA-KCJUATJNSA-N. The full InChI is InChI=1S/C47H58N8O9.C2H4O2/c1-28(35(17-20-40(49)56)51-45(60)39-25-33-9-3-8-32-15-16-34(48)46(61)55(39)43(32)33)64-26-31-12-10-29(11-13-31)6-4-22-50-42(58)27-63-23-5-7-30-14-18-36-38(24-30)53(2)47(62)54(36)37-19-21-41(57)52-44(37)59;1-2(3)4/h3,8-14,18,24,28,34-35,37,39H,4-7,15-17,19-23,25-27,48H2,1-2H3,(H2,49,56)(H,50,58)(H,51,60)(H,52,57,59);1H3,(H,3,4)/t28-,34+,35+,37?,39+;/m1./s1.

What are the key properties of acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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?

acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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 939.08 g/mol, XLogP of 1.99, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]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 167641683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).