(3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea

C82H76N14O17 — CID 172974130

IUPAC(3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(/C(=N\O)N5CC[C@H](N(C)C)C5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(CNC(=O)N(C)C)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnc(-c5cccc(C#N)c5)cc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H31N5O6.C27H19N5O5.C26H26N4O6/c1-32(2)20-8-9-33(15-20)26(31-38)17-5-7-23-19(10-17)11-24(40-23)29(13-25(35)30-28(29)37)16-34-14-18-4-6-21(39-3)12-22(18)27(34)36;1-36-19-6-5-17-13-32(24(33)20(17)9-19)14-27(25(34)30-26(35)31-27)23-8-18-12-29-21(10-22(18)37-23)16-4-2-3-15(7-16)11-28;1-29(2)25(34)27-12-15-4-7-20-17(8-15)9-21(36-20)26(11-22(31)28-24(26)33)14-30-13-16-5-6-18(35-3)10-19(16)23(30)32/h4-7,10-12,20,38H,8-9,13-16H2,1-3H3,(H,30,35,37);2-10,12H,13-14H2,1H3,(H2,30,31,34,35);4-10H,11-14H2,1-3H3,(H,27,34)(H,28,31,33)/b31-26+;;/t20-,29+;27-;26-/m001/s1
InChIKeyRIASOCYMNFNVQD-CKERJWRKSA-N
MW1529.59 g/mol
LogP7.37
Rot. Bonds17

About (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea

(3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea (PubChem CID 172974130) has the molecular formula C82H76N14O17 and a molecular weight of 1529.59 g/mol. Its IUPAC name is (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name(3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea
PubChem CID172974130
Molecular FormulaC82H76N14O17
Molecular Weight1529.59 g/mol
Exact Mass1528.55
IUPAC Name(3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(/C(=N\O)N5CC[C@H](N(C)C)C5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(CNC(=O)N(C)C)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnc(-c5cccc(C#N)c5)cc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H31N5O6.C27H19N5O5.C26H26N4O6/c1-32(2)20-8-9-33(15-20)26(31-38)17-5-7-23-19(10-17)11-24(40-23)29(13-25(35)30-28(29)37)16-34-14-18-4-6-21(39-3)12-22(18)27(34)36;1-36-19-6-5-17-13-32(24(33)20(17)9-19)14-27(25(34)30-26(35)31-27)23-8-18-12-29-21(10-22(18)37-23)16-4-2-3-15(7-16)11-28;1-29(2)25(34)27-12-15-4-7-20-17(8-15)9-21(36-20)26(11-22(31)28-24(26)33)14-30-13-16-5-6-18(35-3)10-19(16)23(30)32/h4-7,10-12,20,38H,8-9,13-16H2,1-3H3,(H,30,35,37);2-10,12H,13-14H2,1H3,(H2,30,31,34,35);4-10H,11-14H2,1-3H3,(H,27,34)(H,28,31,33)/b31-26+;;/t20-,29+;27-;26-/m001/s1
InChIKeyRIASOCYMNFNVQD-CKERJWRKSA-N
XLogP7.37
TPSA386.67 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001529.59
LogP ≤ 57.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea?
The IUPAC name of (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea (CID 172974130) is (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(/C(=N\O)N5CC[C@H](N(C)C)C5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(CNC(=O)N(C)C)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cnc(-c5cccc(C#N)c5)cc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea?
The InChIKey is RIASOCYMNFNVQD-CKERJWRKSA-N. The full InChI is InChI=1S/C29H31N5O6.C27H19N5O5.C26H26N4O6/c1-32(2)20-8-9-33(15-20)26(31-38)17-5-7-23-19(10-17)11-24(40-23)29(13-25(35)30-28(29)37)16-34-14-18-4-6-21(39-3)12-22(18)27(34)36;1-36-19-6-5-17-13-32(24(33)20(17)9-19)14-27(25(34)30-26(35)31-27)23-8-18-12-29-21(10-22(18)37-23)16-4-2-3-15(7-16)11-28;1-29(2)25(34)27-12-15-4-7-20-17(8-15)9-21(36-20)26(11-22(31)28-24(26)33)14-30-13-16-5-6-18(35-3)10-19(16)23(30)32/h4-7,10-12,20,38H,8-9,13-16H2,1-3H3,(H,30,35,37);2-10,12H,13-14H2,1H3,(H2,30,31,34,35);4-10H,11-14H2,1-3H3,(H,27,34)(H,28,31,33)/b31-26+;;/t20-,29+;27-;26-/m001/s1.
What are the key properties of (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea?
(3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea has a molecular weight of 1529.59 g/mol, XLogP of 7.37, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(E)-C-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-hydroxycarbonimidoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-c]pyridin-6-yl]benzonitrile;3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 172974130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).