(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C43H51N7O7 — CID 166012664

About (2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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 166012664) has the molecular formula C43H51N7O7 and a molecular weight of 777.92 g/mol. Its IUPAC name is (2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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: 166012664
• Molecular Formula: C43H51N7O7
• Molecular Weight: 777.92 g/mol
• Exact Mass: 777.38
• IUPAC Name: (2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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(CCCCc2ccc3c(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/C43H51N7O7/c1-25(32(17-20-37(45)51)46-41(54)36-23-30-9-5-8-29-15-16-31(44)42(55)50(36)39(29)30)57-24-28-12-10-26(11-13-28)6-3-4-7-27-14-18-33-35(22-27)48(2)43(56)49(33)34-19-21-38(52)47-40(34)53/h5,8-14,18,22,25,31-32,34,36H,3-4,6-7,15-17,19-21,23-24,44H2,1-2H3,(H2,45,51)(H,46,54)(H,47,52,53)/t25-,31+,32+,34?,36+/m1/s1
• InChIKey: IMSKBPDFGISYAR-BMOAEHNCSA-N
• XLogP: 2.77
• TPSA: 200.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.92
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]-6-oxohexan-3-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 166012664) is (2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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(CCCCc2ccc3c(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 (2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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 IMSKBPDFGISYAR-BMOAEHNCSA-N. The full InChI is InChI=1S/C43H51N7O7/c1-25(32(17-20-37(45)51)46-41(54)36-23-30-9-5-8-29-15-16-31(44)42(55)50(36)39(29)30)57-24-28-12-10-26(11-13-28)6-3-4-7-27-14-18-33-35(22-27)48(2)43(56)49(33)34-19-21-38(52)47-40(34)53/h5,8-14,18,22,25,31-32,34,36H,3-4,6-7,15-17,19-21,23-24,44H2,1-2H3,(H2,45,51)(H,46,54)(H,47,52,53)/t25-,31+,32+,34?,36+/m1/s1.

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

(2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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 777.92 g/mol, XLogP of 2.77, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-amino-N-[(2R,3S)-6-amino-2-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]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 166012664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).