(5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride

C41H54Cl2N8O8 — CID 166748142

IUPAC(5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)NC(CCC(N)=O)COc3cccc(CCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)c3Cl)N2C(=O)[C@@H](N)C1.Cl
InChIInChI=1S/C41H53ClN8O8.ClH/c1-24(51)48-20-19-28-13-15-31(49(28)40(56)29(43)22-48)38(54)45-27(12-17-35(44)52)23-58-34-10-6-9-26(37(34)42)8-5-3-4-7-25-11-14-30-33(21-25)47(2)41(57)50(30)32-16-18-36(53)46-39(32)55;/h6,9-11,14,21,27-29,31-32H,3-5,7-8,12-13,15-20,22-23,43H2,1-2H3,(H2,44,52)(H,45,54)(H,46,53,55);1H/t27?,28-,29+,31+,32?;/m1./s1
InChIKeyRDVHSKJVNKYAGS-OUUMUOMSSA-N
MW857.84 g/mol
LogP2.42
Rot. Bonds15

About (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride

(5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride (PubChem CID 166748142) has the molecular formula C41H54Cl2N8O8 and a molecular weight of 857.84 g/mol. Its IUPAC name is (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
PubChem CID166748142
Molecular FormulaC41H54Cl2N8O8
Molecular Weight857.84 g/mol
Exact Mass856.34
IUPAC Name(5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)NC(CCC(N)=O)COc3cccc(CCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)c3Cl)N2C(=O)[C@@H](N)C1.Cl
InChIInChI=1S/C41H53ClN8O8.ClH/c1-24(51)48-20-19-28-13-15-31(49(28)40(56)29(43)22-48)38(54)45-27(12-17-35(44)52)23-58-34-10-6-9-26(37(34)42)8-5-3-4-7-25-11-14-30-33(21-25)47(2)41(57)50(30)32-16-18-36(53)46-39(32)55;/h6,9-11,14,21,27-29,31-32H,3-5,7-8,12-13,15-20,22-23,43H2,1-2H3,(H2,44,52)(H,45,54)(H,46,53,55);1H/t27?,28-,29+,31+,32?;/m1./s1
InChIKeyRDVHSKJVNKYAGS-OUUMUOMSSA-N
XLogP2.42
TPSA221.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.84
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
The IUPAC name of (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride (CID 166748142) is (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride.
What is the SMILES notation for (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
The canonical SMILES for (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)NC(CCC(N)=O)COc3cccc(CCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)c3Cl)N2C(=O)[C@@H](N)C1.Cl.
What is the InChIKey of (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
The InChIKey is RDVHSKJVNKYAGS-OUUMUOMSSA-N. The full InChI is InChI=1S/C41H53ClN8O8.ClH/c1-24(51)48-20-19-28-13-15-31(49(28)40(56)29(43)22-48)38(54)45-27(12-17-35(44)52)23-58-34-10-6-9-26(37(34)42)8-5-3-4-7-25-11-14-30-33(21-25)47(2)41(57)50(30)32-16-18-36(53)46-39(32)55;/h6,9-11,14,21,27-29,31-32H,3-5,7-8,12-13,15-20,22-23,43H2,1-2H3,(H2,44,52)(H,45,54)(H,46,53,55);1H/t27?,28-,29+,31+,32?;/m1./s1.
What are the key properties of (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
(5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride has a molecular weight of 857.84 g/mol, XLogP of 2.42, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-3-acetyl-5-amino-N-[5-amino-1-[2-chloro-3-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride is sourced from PubChem (CID 166748142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).