tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

C37H51N7O8 — CID 155188669

IUPACtert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
SMILESCn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)N4CC[C@H]5CC[C@@H](C(N)=O)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C4)CC3)cc21
InChIInChI=1S/C37H51N7O8/c1-37(2,3)52-35(50)39-25-20-42(16-15-24-10-12-27(32(38)47)43(24)34(25)49)31(46)19-22-7-5-21(6-8-22)17-23-9-11-26-29(18-23)41(4)36(51)44(26)28-13-14-30(45)40-33(28)48/h9,11,18,21-22,24-25,27-28H,5-8,10,12-17,19-20H2,1-4H3,(H2,38,47)(H,39,50)(H,40,45,48)/t21?,22?,24-,25+,27+,28+/m1/s1
InChIKeyRPAFMTXXTOGTCG-ANZFACCBSA-N
MW721.86 g/mol
LogP2.03
Rot. Bonds7

About tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate

tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (PubChem CID 155188669) has the molecular formula C37H51N7O8 and a molecular weight of 721.86 g/mol. Its IUPAC name is tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
PubChem CID155188669
Molecular FormulaC37H51N7O8
Molecular Weight721.86 g/mol
Exact Mass721.38
IUPAC Nametert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
SMILESCn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)N4CC[C@H]5CC[C@@H](C(N)=O)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C4)CC3)cc21
InChIInChI=1S/C37H51N7O8/c1-37(2,3)52-35(50)39-25-20-42(16-15-24-10-12-27(32(38)47)43(24)34(25)49)31(46)19-22-7-5-21(6-8-22)17-23-9-11-26-29(18-23)41(4)36(51)44(26)28-13-14-30(45)40-33(28)48/h9,11,18,21-22,24-25,27-28H,5-8,10,12-17,19-20H2,1-4H3,(H2,38,47)(H,39,50)(H,40,45,48)/t21?,22?,24-,25+,27+,28+/m1/s1
InChIKeyRPAFMTXXTOGTCG-ANZFACCBSA-N
XLogP2.03
TPSA195.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.86
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate (CID 155188669) is tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)N4CC[C@H]5CC[C@@H](C(N)=O)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C4)CC3)cc21.
What is the InChIKey of tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?
The InChIKey is RPAFMTXXTOGTCG-ANZFACCBSA-N. The full InChI is InChI=1S/C37H51N7O8/c1-37(2,3)52-35(50)39-25-20-42(16-15-24-10-12-27(32(38)47)43(24)34(25)49)31(46)19-22-7-5-21(6-8-22)17-23-9-11-26-29(18-23)41(4)36(51)44(26)28-13-14-30(45)40-33(28)48/h9,11,18,21-22,24-25,27-28H,5-8,10,12-17,19-20H2,1-4H3,(H2,38,47)(H,39,50)(H,40,45,48)/t21?,22?,24-,25+,27+,28+/m1/s1.
What are the key properties of tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate?
tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate has a molecular weight of 721.86 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate is sourced from PubChem (CID 155188669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).