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

C55H66N8O9 — CID 155189510

IUPACtert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
SMILESCN1c2cc(CCCCCCc3cc4c5c(c3)C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)CC4)ccc2N(C2CCC(=O)NC2=O)C1O
InChIInChI=1S/C55H66N8O9/c1-55(2,3)72-53(70)58-40-23-22-37-29-34(16-10-6-5-9-15-33-21-25-41-43(31-33)61(4)54(71)62(41)42-26-28-46(65)59-50(42)67)30-38-32-44(63(48(37)38)52(40)69)51(68)57-39(24-27-45(56)64)49(66)60-47(35-17-11-7-12-18-35)36-19-13-8-14-20-36/h7-8,11-14,17-21,25,29-31,39-40,42,44,47,54,71H,5-6,9-10,15-16,22-24,26-28,32H2,1-4H3,(H2,56,64)(H,57,68)(H,58,70)(H,60,66)(H,59,65,67)/t39-,40-,42?,44-,54?/m0/s1
InChIKeyWKHPHXIUEXJFQR-SAXNDLBPSA-N
MW983.18 g/mol
LogP5.12
Rot. Bonds18

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

tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (PubChem CID 155189510) has the molecular formula C55H66N8O9 and a molecular weight of 983.18 g/mol. Its IUPAC name is tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
PubChem CID155189510
Molecular FormulaC55H66N8O9
Molecular Weight983.18 g/mol
Exact Mass982.50
IUPAC Nametert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
SMILESCN1c2cc(CCCCCCc3cc4c5c(c3)C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)CC4)ccc2N(C2CCC(=O)NC2=O)C1O
InChIInChI=1S/C55H66N8O9/c1-55(2,3)72-53(70)58-40-23-22-37-29-34(16-10-6-5-9-15-33-21-25-41-43(31-33)61(4)54(71)62(41)42-26-28-46(65)59-50(42)67)30-38-32-44(63(48(37)38)52(40)69)51(68)57-39(24-27-45(56)64)49(66)60-47(35-17-11-7-12-18-35)36-19-13-8-14-20-36/h7-8,11-14,17-21,25,29-31,39-40,42,44,47,54,71H,5-6,9-10,15-16,22-24,26-28,32H2,1-4H3,(H2,56,64)(H,57,68)(H,58,70)(H,60,66)(H,59,65,67)/t39-,40-,42?,44-,54?/m0/s1
InChIKeyWKHPHXIUEXJFQR-SAXNDLBPSA-N
XLogP5.12
TPSA232.81 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.18
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate with MolForge

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Related Compounds

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
(2S)-2-[[(2S,11S)-11-amino-6-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155190007
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 170205720
tert-butyl N-[(1Z,5S,8S)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[3-[2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]phenyl]propanoyl]-6-oxo-2,4,5,8,9,10-hexahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155189752
tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 166747931
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155170357
[2-[[(2S,11S)-2-[[(2S)-5-amino-1,5-dioxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]carbamoyl]-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-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 166013098
(2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid
CID 155190091
(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylic acid
CID 155170177
[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-butan-2-yl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 155707595
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155189879
[[2-[[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]indol-5-yl]-difluoromethyl]phosphonic acid
CID 167109247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate (CID 155189510) is tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-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-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is CN1c2cc(CCCCCCc3cc4c5c(c3)C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)CC4)ccc2N(C2CCC(=O)NC2=O)C1O.
What is the InChIKey of tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
The InChIKey is WKHPHXIUEXJFQR-SAXNDLBPSA-N. The full InChI is InChI=1S/C55H66N8O9/c1-55(2,3)72-53(70)58-40-23-22-37-29-34(16-10-6-5-9-15-33-21-25-41-43(31-33)61(4)54(71)62(41)42-26-28-46(65)59-50(42)67)30-38-32-44(63(48(37)38)52(40)69)51(68)57-39(24-27-45(56)64)49(66)60-47(35-17-11-7-12-18-35)36-19-13-8-14-20-36/h7-8,11-14,17-21,25,29-31,39-40,42,44,47,54,71H,5-6,9-10,15-16,22-24,26-28,32H2,1-4H3,(H2,56,64)(H,57,68)(H,58,70)(H,60,66)(H,59,65,67)/t39-,40-,42?,44-,54?/m0/s1.
What are the key properties of tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate?
tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate has a molecular weight of 983.18 g/mol, XLogP of 5.12, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,11S)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-[6-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]hexyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate is sourced from PubChem (CID 155189510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).