(5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione

C87H71N17O18S2 — CID 159951885

IUPAC(5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]c(=O)[nH]c4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(CN)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C#N)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H22N4O5.C22H17N5O5.C20H18N4O4S.C20H14N4O4S/c1-34-19-9-6-17-13-29(22(31)20(17)12-19)14-25(23(32)27-24(33)28-25)11-10-15-2-4-16(5-3-15)21(30)26-18-7-8-18;1-32-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(31)26-22)7-6-12-2-5-16-17(8-12)24-20(30)23-16;1-28-14-3-2-13-9-24(17(25)16(13)7-14)11-20(18(26)22-19(27)23-20)5-4-12-6-15(8-21)29-10-12;1-28-13-3-2-12-10-24(17(25)16(12)8-13)11-20(18(26)22-19(27)23-20)7-6-14-4-5-15(9-21)29-14/h2-6,9,12,18H,7-8,13-14H2,1H3,(H,26,30)(H2,27,28,32,33);2-5,8-9H,10-11H2,1H3,(H2,23,24,30)(H2,25,26,29,31);2-3,6-7,10H,8-9,11,21H2,1H3,(H2,22,23,26,27);2-5,8H,10-11H2,1H3,(H2,22,23,26,27)/t25-;22-;2*20-/m0110/s1
InChIKeyOCFKLMFTUSPRFD-ZGHGLVLPSA-N
MW1706.76 g/mol
LogP3.64
Rot. Bonds15

About (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 159951885) has the molecular formula C87H71N17O18S2 and a molecular weight of 1706.76 g/mol. Its IUPAC name is (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID159951885
Molecular FormulaC87H71N17O18S2
Molecular Weight1706.76 g/mol
Exact Mass1705.46
IUPAC Name(5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]c(=O)[nH]c4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(CN)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C#N)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H22N4O5.C22H17N5O5.C20H18N4O4S.C20H14N4O4S/c1-34-19-9-6-17-13-29(22(31)20(17)12-19)14-25(23(32)27-24(33)28-25)11-10-15-2-4-16(5-3-15)21(30)26-18-7-8-18;1-32-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(31)26-22)7-6-12-2-5-16-17(8-12)24-20(30)23-16;1-28-14-3-2-13-9-24(17(25)16(13)7-14)11-20(18(26)22-19(27)23-20)5-4-12-6-15(8-21)29-10-12;1-28-13-3-2-12-10-24(17(25)16(12)8-13)11-20(18(26)22-19(27)23-20)7-6-14-4-5-15(9-21)29-14/h2-6,9,12,18H,7-8,13-14H2,1H3,(H,26,30)(H2,27,28,32,33);2-5,8-9H,10-11H2,1H3,(H2,23,24,30)(H2,25,26,29,31);2-3,6-7,10H,8-9,11,21H2,1H3,(H2,22,23,26,27);2-5,8H,10-11H2,1H3,(H2,22,23,26,27)/t25-;22-;2*20-/m0110/s1
InChIKeyOCFKLMFTUSPRFD-ZGHGLVLPSA-N
XLogP3.64
TPSA478.52 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001706.76
LogP ≤ 53.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione (CID 159951885) is (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]c(=O)[nH]c4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3csc(CN)c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C#N)s3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccc(C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is OCFKLMFTUSPRFD-ZGHGLVLPSA-N. The full InChI is InChI=1S/C25H22N4O5.C22H17N5O5.C20H18N4O4S.C20H14N4O4S/c1-34-19-9-6-17-13-29(22(31)20(17)12-19)14-25(23(32)27-24(33)28-25)11-10-15-2-4-16(5-3-15)21(30)26-18-7-8-18;1-32-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(31)26-22)7-6-12-2-5-16-17(8-12)24-20(30)23-16;1-28-14-3-2-13-9-24(17(25)16(13)7-14)11-20(18(26)22-19(27)23-20)5-4-12-6-15(8-21)29-10-12;1-28-13-3-2-12-10-24(17(25)16(12)8-13)11-20(18(26)22-19(27)23-20)7-6-14-4-5-15(9-21)29-14/h2-6,9,12,18H,7-8,13-14H2,1H3,(H,26,30)(H2,27,28,32,33);2-5,8-9H,10-11H2,1H3,(H2,23,24,30)(H2,25,26,29,31);2-3,6-7,10H,8-9,11,21H2,1H3,(H2,22,23,26,27);2-5,8H,10-11H2,1H3,(H2,22,23,26,27)/t25-;22-;2*20-/m0110/s1.
What are the key properties of (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1706.76 g/mol, XLogP of 3.64, 15 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[5-(aminomethyl)thiophen-3-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-cyclopropyl-4-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide;5-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]thiophene-2-carbonitrile;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 159951885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).