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

C35H42N6O7 — CID 155707565

About (2S)-N-[(2R,3S)-6-amino-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 155707565) has the molecular formula C35H42N6O7 and a molecular weight of 658.76 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-6-amino-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• PubChem CID: 155707565
• Molecular Formula: C35H42N6O7
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.31
• IUPAC Name: (2S)-N-[(2R,3S)-6-amino-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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](OCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)CCC3
• InChI: InChI=1S/C35H42N6O7/c1-20(24(12-15-29(36)42)37-34(46)28-19-23-9-3-7-22-8-4-10-31(44)41(28)32(22)23)48-17-5-6-21-11-13-25-27(18-21)39(2)35(47)40(25)26-14-16-30(43)38-33(26)45/h3,7,9,11,13,18,20,24,26,28H,4-6,8,10,12,14-17,19H2,1-2H3,(H2,36,42)(H,37,46)(H,38,43,45)/t20-,24+,26?,28+/m1/s1
• InChIKey: XSVCNWSAQMVQSM-YRLZQNOSSA-N
• XLogP: 1.70
• TPSA: 174.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
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)-N-[(2R,3S)-6-amino-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155707565) is (2S)-N-[(2R,3S)-6-amino-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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](OCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)CCC3.

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

The InChIKey is XSVCNWSAQMVQSM-YRLZQNOSSA-N. The full InChI is InChI=1S/C35H42N6O7/c1-20(24(12-15-29(36)42)37-34(46)28-19-23-9-3-7-22-8-4-10-31(44)41(28)32(22)23)48-17-5-6-21-11-13-25-27(18-21)39(2)35(47)40(25)26-14-16-30(43)38-33(26)45/h3,7,9,11,13,18,20,24,26,28H,4-6,8,10,12,14-17,19H2,1-2H3,(H2,36,42)(H,37,46)(H,38,43,45)/t20-,24+,26?,28+/m1/s1.

What are the key properties of (2S)-N-[(2R,3S)-6-amino-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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 658.76 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,3S)-6-amino-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]-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 155707565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).