[[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

C54H64FN8O12PS — CID 178115906

IUPAC[[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CC[C@]4(CCN(C(=O)CO[C@@H]5CCN(C(=O)[C@@H](NC(=O)c6cc7cc(C(F)P(=O)(O)O)ccc7s6)C(C)(C)C)[C@@H]5C(=O)N5CCO[C@H](c6ccccc6)C5)C4)C3)cc21
InChIInChI=1S/C54H64FN8O12PS/c1-53(2,3)46(57-49(67)42-26-35-25-34(11-14-41(35)77-42)47(55)76(71,72)73)51(69)62-19-16-39(45(62)50(68)60-22-23-74-40(28-60)33-8-6-5-7-9-33)75-29-44(65)61-21-18-54(31-61)17-20-59(30-54)27-32-10-12-36-38(24-32)58(4)52(70)63(36)37-13-15-43(64)56-48(37)66/h5-12,14,24-26,37,39-40,45-47H,13,15-23,27-31H2,1-4H3,(H,57,67)(H,56,64,66)(H2,71,72,73)/t37?,39-,40+,45+,46-,47?,54+/m1/s1
InChIKeyZSABDXXNHMXNKT-JXLIPPGHSA-N
MW1099.19 g/mol
LogP4.53
Rot. Bonds13

About [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (PubChem CID 178115906) has the molecular formula C54H64FN8O12PS and a molecular weight of 1099.19 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
PubChem CID178115906
Molecular FormulaC54H64FN8O12PS
Molecular Weight1099.19 g/mol
Exact Mass1098.41
IUPAC Name[[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CC[C@]4(CCN(C(=O)CO[C@@H]5CCN(C(=O)[C@@H](NC(=O)c6cc7cc(C(F)P(=O)(O)O)ccc7s6)C(C)(C)C)[C@@H]5C(=O)N5CCO[C@H](c6ccccc6)C5)C4)C3)cc21
InChIInChI=1S/C54H64FN8O12PS/c1-53(2,3)46(57-49(67)42-26-35-25-34(11-14-41(35)77-42)47(55)76(71,72)73)51(69)62-19-16-39(45(62)50(68)60-22-23-74-40(28-60)33-8-6-5-7-9-33)75-29-44(65)61-21-18-54(31-61)17-20-59(30-54)27-32-10-12-36-38(24-32)58(4)52(70)63(36)37-13-15-43(64)56-48(37)66/h5-12,14,24-26,37,39-40,45-47H,13,15-23,27-31H2,1-4H3,(H,57,67)(H,56,64,66)(H2,71,72,73)/t37?,39-,40+,45+,46-,47?,54+/m1/s1
InChIKeyZSABDXXNHMXNKT-JXLIPPGHSA-N
XLogP4.53
TPSA242.36 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.19
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid (CID 178115906) is [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CN3CC[C@]4(CCN(C(=O)CO[C@@H]5CCN(C(=O)[C@@H](NC(=O)c6cc7cc(C(F)P(=O)(O)O)ccc7s6)C(C)(C)C)[C@@H]5C(=O)N5CCO[C@H](c6ccccc6)C5)C4)C3)cc21.
What is the InChIKey of [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?
The InChIKey is ZSABDXXNHMXNKT-JXLIPPGHSA-N. The full InChI is InChI=1S/C54H64FN8O12PS/c1-53(2,3)46(57-49(67)42-26-35-25-34(11-14-41(35)77-42)47(55)76(71,72)73)51(69)62-19-16-39(45(62)50(68)60-22-23-74-40(28-60)33-8-6-5-7-9-33)75-29-44(65)61-21-18-54(31-61)17-20-59(30-54)27-32-10-12-36-38(24-32)58(4)52(70)63(36)37-13-15-43(64)56-48(37)66/h5-12,14,24-26,37,39-40,45-47H,13,15-23,27-31H2,1-4H3,(H,57,67)(H,56,64,66)(H2,71,72,73)/t37?,39-,40+,45+,46-,47?,54+/m1/s1.
What are the key properties of [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid has a molecular weight of 1099.19 g/mol, XLogP of 4.53, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(2S,3R)-3-[2-[(5S)-7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid is sourced from PubChem (CID 178115906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).