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

C57H65N9O10 — CID 155189752

IUPACtert-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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCc3ccccc3CCC(=O)N3C/C=C4/CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C57H65N9O10/c1-57(2,3)76-55(74)60-42-34-64(49(69)30-22-37-14-12-11-13-36(37)21-19-35-20-25-43-46(33-35)63(4)56(75)66(43)45-27-29-48(68)61-53(45)72)32-31-40-23-26-44(65(40)54(42)73)52(71)59-41(24-28-47(58)67)51(70)62-50(38-15-7-5-8-16-38)39-17-9-6-10-18-39/h5-18,20,25,31,33,41-42,44-45,50H,19,21-24,26-30,32,34H2,1-4H3,(H2,58,67)(H,59,71)(H,60,74)(H,62,70)(H,61,68,72)/b40-31-/t41-,42-,44-,45?/m0/s1
InChIKeyKHDHEDVVGPGPRH-PSKFGMGZSA-N
MW1036.20 g/mol
LogP4.30
Rot. Bonds17

About 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

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 (PubChem CID 155189752) has the molecular formula C57H65N9O10 and a molecular weight of 1036.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155189752
Molecular FormulaC57H65N9O10
Molecular Weight1036.20 g/mol
Exact Mass1035.49
IUPAC Nametert-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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCc3ccccc3CCC(=O)N3C/C=C4/CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)OC(C)(C)C)C3)cc21
InChIInChI=1S/C57H65N9O10/c1-57(2,3)76-55(74)60-42-34-64(49(69)30-22-37-14-12-11-13-36(37)21-19-35-20-25-43-46(33-35)63(4)56(75)66(43)45-27-29-48(68)61-53(45)72)32-31-40-23-26-44(65(40)54(42)73)52(71)59-41(24-28-47(58)67)51(70)62-50(38-15-7-5-8-16-38)39-17-9-6-10-18-39/h5-18,20,25,31,33,41-42,44-45,50H,19,21-24,26-30,32,34H2,1-4H3,(H2,58,67)(H,59,71)(H,60,74)(H,62,70)(H,61,68,72)/b40-31-/t41-,42-,44-,45?/m0/s1
InChIKeyKHDHEDVVGPGPRH-PSKFGMGZSA-N
XLogP4.30
TPSA253.34 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.20
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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-[[(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
(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
[4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium
CID 174113086
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
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155189842
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
tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate
CID 167541874
[2-[[(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 155189305
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hept-6-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155190051
[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 155189519

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCc3ccccc3CCC(=O)N3C/C=C4/CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)OC(C)(C)C)C3)cc21.
What is the InChIKey of 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?
The InChIKey is KHDHEDVVGPGPRH-PSKFGMGZSA-N. The full InChI is InChI=1S/C57H65N9O10/c1-57(2,3)76-55(74)60-42-34-64(49(69)30-22-37-14-12-11-13-36(37)21-19-35-20-25-43-46(33-35)63(4)56(75)66(43)45-27-29-48(68)61-53(45)72)32-31-40-23-26-44(65(40)54(42)73)52(71)59-41(24-28-47(58)67)51(70)62-50(38-15-7-5-8-16-38)39-17-9-6-10-18-39/h5-18,20,25,31,33,41-42,44-45,50H,19,21-24,26-30,32,34H2,1-4H3,(H2,58,67)(H,59,71)(H,60,74)(H,62,70)(H,61,68,72)/b40-31-/t41-,42-,44-,45?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1036.20 g/mol, XLogP of 4.30, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155189752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).