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

C52H67N7O11 — CID 170208027

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

(2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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 170208027) has the molecular formula C52H67N7O11 and a molecular weight of 966.15 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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: (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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: 170208027
• Molecular Formula: C52H67N7O11
• Molecular Weight: 966.15 g/mol
• Exact Mass: 965.49
• IUPAC Name: (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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: C[C@@H](OCc1ccc(CCCNC(=O)COCCOCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)N(C)C2=O)cc1)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)CCC3
• InChI: InChI=1S/C52H67N7O11/c1-34(40(19-22-45(53)60)55-50(64)44-31-39-12-4-10-38-11-5-13-48(63)59(44)49(38)39)70-32-37-16-14-35(15-17-37)8-6-24-54-46(61)33-69-29-28-68-27-26-67-25-7-9-36-18-20-41-43(30-36)56(2)52(66)58(41)42-21-23-47(62)57(3)51(42)65/h4,10,12,14-18,20,30,34,40,42,44H,5-9,11,13,19,21-29,31-33H2,1-3H3,(H2,53,60)(H,54,61)(H,55,64)/t34-,40+,42?,44+/m1/s1
• InChIKey: VRNIFWITUCDQHO-QAIZDGQQSA-N
• XLogP: 3.34
• TPSA: 222.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.15
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
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 (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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 (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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 170208027) is (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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 (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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 (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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 C[C@@H](OCc1ccc(CCCNC(=O)COCCOCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)N(C)C2=O)cc1)[C@H](CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)CCC3.

What is the InChIKey of (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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 VRNIFWITUCDQHO-QAIZDGQQSA-N. The full InChI is InChI=1S/C52H67N7O11/c1-34(40(19-22-45(53)60)55-50(64)44-31-39-12-4-10-38-11-5-13-48(63)59(44)49(38)39)70-32-37-16-14-35(15-17-37)8-6-24-54-46(61)33-69-29-28-68-27-26-67-25-7-9-36-18-20-41-43(30-36)56(2)52(66)58(41)42-21-23-47(62)57(3)51(42)65/h4,10,12,14-18,20,30,34,40,42,44H,5-9,11,13,19,21-29,31-33H2,1-3H3,(H2,53,60)(H,54,61)(H,55,64)/t34-,40+,42?,44+/m1/s1.

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

(2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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 966.15 g/mol, XLogP of 3.34, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R,3S)-6-amino-2-[[4-[3-[[2-[2-[2-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]propoxy]ethoxy]ethoxy]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 170208027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).