(2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride

C43H52ClN7O8S — CID 166748091

About (2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride

(2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride (PubChem CID 166748091) has the molecular formula C43H52ClN7O8S and a molecular weight of 862.45 g/mol. Its IUPAC name is (2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride
• PubChem CID: 166748091
• Molecular Formula: C43H52ClN7O8S
• Molecular Weight: 862.45 g/mol
• Exact Mass: 861.33
• IUPAC Name: (2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride
• SMILES: C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)N(C=O)[C@@H]1Cc2cc(CCCCCCc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)cc3c2N1C(=O)[C@@H](N)CC3.Cl
• InChI: InChI=1S/C43H51N7O8S.ClH/c1-26(40(53)45-24-28-10-14-32(15-11-28)59(3,57)58)48(25-51)38-23-31-21-29(20-30-13-16-33(44)42(55)50(38)39(30)31)9-7-5-4-6-8-27-12-17-34-36(22-27)47(2)43(56)49(34)35-18-19-37(52)46-41(35)54;/h10-12,14-15,17,20-22,25-26,33,35,38H,4-9,13,16,18-19,23-24,44H2,1-3H3,(H,45,53)(H,46,52,54);1H/t26-,33-,35?,38-;/m0./s1
• InChIKey: KXGVRIQOSGTMKO-CDODKLRQSA-N
• XLogP: 3.14
• TPSA: 202.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.45
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride?

The IUPAC name of (2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride (CID 166748091) is (2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride?

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

What is the InChIKey of (2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride?

The InChIKey is KXGVRIQOSGTMKO-CDODKLRQSA-N. The full InChI is InChI=1S/C43H51N7O8S.ClH/c1-26(40(53)45-24-28-10-14-32(15-11-28)59(3,57)58)48(25-51)38-23-31-21-29(20-30-13-16-33(44)42(55)50(38)39(30)31)9-7-5-4-6-8-27-12-17-34-36(22-27)47(2)43(56)49(34)35-18-19-37(52)46-41(35)54;/h10-12,14-15,17,20-22,25-26,33,35,38H,4-9,13,16,18-19,23-24,44H2,1-3H3,(H,45,53)(H,46,52,54);1H/t26-,33-,35?,38-;/m0./s1.

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

(2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride has a molecular weight of 862.45 g/mol, XLogP of 3.14, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,11S)-11-amino-6-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-yl]-formylamino]-N-[(4-methylsulfonylphenyl)methyl]propanamide;hydrochloride is sourced from PubChem (CID 166748091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).