(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C43H51N7O8S — CID 166748095

About (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 166748095) has the molecular formula C43H51N7O8S and a molecular weight of 825.99 g/mol. Its IUPAC name is (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• PubChem CID: 166748095
• Molecular Formula: C43H51N7O8S
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.35
• IUPAC Name: (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• SMILES: CC(NC(=O)[C@@H]1Cc2cc(CCCCCCc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)cc3c2N1C(=O)[C@@H](N)CC3)C(=O)NCc1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C43H51N7O8S/c1-25(39(52)45-24-27-10-14-31(15-11-27)59(3,57)58)46-41(54)36-23-30-21-28(20-29-13-16-32(44)42(55)50(36)38(29)30)9-7-5-4-6-8-26-12-17-33-35(22-26)48(2)43(56)49(33)34-18-19-37(51)47-40(34)53/h10-12,14-15,17,20-22,25,32,34,36H,4-9,13,16,18-19,23-24,44H2,1-3H3,(H,45,52)(H,46,54)(H,47,51,53)/t25?,32-,34?,36-/m0/s1
• InChIKey: XPCLCDJJZJOCMB-JLAJXJBUSA-N
• XLogP: 2.42
• TPSA: 211.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The IUPAC name of (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 166748095) is (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-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,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The canonical SMILES for (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC(NC(=O)[C@@H]1Cc2cc(CCCCCCc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)cc3c2N1C(=O)[C@@H](N)CC3)C(=O)NCc1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

The InChIKey is XPCLCDJJZJOCMB-JLAJXJBUSA-N. The full InChI is InChI=1S/C43H51N7O8S/c1-25(39(52)45-24-27-10-14-31(15-11-27)59(3,57)58)46-41(54)36-23-30-21-28(20-29-13-16-32(44)42(55)50(36)38(29)30)9-7-5-4-6-8-26-12-17-33-35(22-26)48(2)43(56)49(33)34-18-19-37(51)47-40(34)53/h10-12,14-15,17,20-22,25,32,34,36H,4-9,13,16,18-19,23-24,44H2,1-3H3,(H,45,52)(H,46,54)(H,47,51,53)/t25?,32-,34?,36-/m0/s1.

What are the key properties of (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 825.99 g/mol, XLogP of 2.42, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-N-[1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 166748095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).