tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

C57H66N8O9 — CID 155170306

About tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate

tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 155170306) has the molecular formula C57H66N8O9 and a molecular weight of 1007.20 g/mol. Its IUPAC name is tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• PubChem CID: 155170306
• Molecular Formula: C57H66N8O9
• Molecular Weight: 1007.20 g/mol
• Exact Mass: 1006.50
• IUPAC Name: tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(Cc4cc5c6c(c4)C[C@@H](C(=O)NC(CCC(N)=O)C(=O)NC(c4ccccc4)c4ccccc4)N6C(=O)[C@@H](NC(=O)OC(C)(C)C)CC5)CC3)cc21
• InChI: InChI=1S/C57H66N8O9/c1-57(2,3)74-55(72)60-42-21-20-39-29-36(28-34-17-15-33(16-18-34)27-35-19-23-43-45(31-35)63(4)56(73)64(43)44-24-26-48(67)61-52(44)69)30-40-32-46(65(50(39)40)54(42)71)53(70)59-41(22-25-47(58)66)51(68)62-49(37-11-7-5-8-12-37)38-13-9-6-10-14-38/h5-14,19,23,29-31,33-34,41-42,44,46,49H,15-18,20-22,24-28,32H2,1-4H3,(H2,58,66)(H,59,70)(H,60,72)(H,62,68)(H,61,67,69)/t33?,34?,41?,42-,44?,46-/m0/s1
• InChIKey: PZJNDBMILIDQHW-PNFLQNPMSA-N
• XLogP: 5.66
• TPSA: 233.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.20
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 155170306) is tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CC3CCC(Cc4cc5c6c(c4)C[C@@H](C(=O)NC(CCC(N)=O)C(=O)NC(c4ccccc4)c4ccccc4)N6C(=O)[C@@H](NC(=O)OC(C)(C)C)CC5)CC3)cc21.

What is the InChIKey of tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

The InChIKey is PZJNDBMILIDQHW-PNFLQNPMSA-N. The full InChI is InChI=1S/C57H66N8O9/c1-57(2,3)74-55(72)60-42-21-20-39-29-36(28-34-17-15-33(16-18-34)27-35-19-23-43-45(31-35)63(4)56(73)64(43)44-24-26-48(67)61-52(44)69)30-40-32-46(65(50(39)40)54(42)71)53(70)59-41(22-25-47(58)66)51(68)62-49(37-11-7-5-8-12-37)38-13-9-6-10-14-38/h5-14,19,23,29-31,33-34,41-42,44,46,49H,15-18,20-22,24-28,32H2,1-4H3,(H2,58,66)(H,59,70)(H,60,72)(H,62,68)(H,61,67,69)/t33?,34?,41?,42-,44?,46-/m0/s1.

What are the key properties of tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?

tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 1007.20 g/mol, XLogP of 5.66, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,11S)-2-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 155170306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).