(5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

C37H52N6O9 — CID 166754447

IUPAC(5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2O)c2ccc(CC3CCC(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)O)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C4)CC3)cc21
InChIInChI=1S/C37H52N6O9/c1-37(2,3)52-35(50)38-25-20-41(16-15-24-10-12-28(34(48)49)42(24)33(25)47)31(45)19-22-7-5-21(6-8-22)17-23-9-11-26-29(18-23)40(4)36(51)43(26)27-13-14-30(44)39-32(27)46/h9,11,18,21-22,24-25,27-28,32,46H,5-8,10,12-17,19-20H2,1-4H3,(H,38,50)(H,39,44)(H,48,49)/t21?,22?,24-,25+,27?,28+,32?/m1/s1
InChIKeyPCCJMJQVSCBMOY-HLSZIJMRSA-N
MW724.86 g/mol
LogP2.42
Rot. Bonds7

About (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

(5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid (PubChem CID 166754447) has the molecular formula C37H52N6O9 and a molecular weight of 724.86 g/mol. Its IUPAC name is (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
PubChem CID166754447
Molecular FormulaC37H52N6O9
Molecular Weight724.86 g/mol
Exact Mass724.38
IUPAC Name(5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2O)c2ccc(CC3CCC(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)O)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C4)CC3)cc21
InChIInChI=1S/C37H52N6O9/c1-37(2,3)52-35(50)38-25-20-41(16-15-24-10-12-28(34(48)49)42(24)33(25)47)31(45)19-22-7-5-21(6-8-22)17-23-9-11-26-29(18-23)40(4)36(51)43(26)27-13-14-30(44)39-32(27)46/h9,11,18,21-22,24-25,27-28,32,46H,5-8,10,12-17,19-20H2,1-4H3,(H,38,50)(H,39,44)(H,48,49)/t21?,22?,24-,25+,27?,28+,32?/m1/s1
InChIKeyPCCJMJQVSCBMOY-HLSZIJMRSA-N
XLogP2.42
TPSA192.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.86
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
The IUPAC name of (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid (CID 166754447) is (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid.
What is the SMILES notation for (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
The canonical SMILES for (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2O)c2ccc(CC3CCC(CC(=O)N4CC[C@H]5CC[C@@H](C(=O)O)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C4)CC3)cc21.
What is the InChIKey of (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
The InChIKey is PCCJMJQVSCBMOY-HLSZIJMRSA-N. The full InChI is InChI=1S/C37H52N6O9/c1-37(2,3)52-35(50)38-25-20-41(16-15-24-10-12-28(34(48)49)42(24)33(25)47)31(45)19-22-7-5-21(6-8-22)17-23-9-11-26-29(18-23)40(4)36(51)43(26)27-13-14-30(44)39-32(27)46/h9,11,18,21-22,24-25,27-28,32,46H,5-8,10,12-17,19-20H2,1-4H3,(H,38,50)(H,39,44)(H,48,49)/t21?,22?,24-,25+,27?,28+,32?/m1/s1.
What are the key properties of (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
(5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid has a molecular weight of 724.86 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-3-[2-[4-[[1-(2-hydroxy-6-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid is sourced from PubChem (CID 166754447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).