3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid

C82H86N20O13 — CID 163486969

IUPAC3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid
SMILESNCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[C-]#[N+]c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Cc3ccc(C(=O)NCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)ncc1-2.[C-]#[N+]c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Cc3ccc(C(=O)O)cc3OC)ncc1-2
InChIInChI=1S/C41H42N10O6.C25H26N6O3.C16H18N4O4/c1-4-29-36-37(42-2)45-22-50(36)31-20-44-33(47-38(31)51(29)25-8-5-6-9-25)19-23-12-13-24(18-32(23)57-3)39(54)43-17-16-35(53)46-28-11-7-10-26-27(28)21-49(41(26)56)30-14-15-34(52)48-40(30)55;1-4-18-22-23(26-2)28-14-30(22)19-13-27-21(29-24(19)31(18)17-7-5-6-8-17)12-15-9-10-16(25(32)33)11-20(15)34-3;17-7-6-14(22)18-11-3-1-2-9-10(11)8-20(16(9)24)12-4-5-13(21)19-15(12)23/h7,10-13,18,20,22,25,29-30H,4-6,8-9,14-17,19,21H2,1,3H3,(H,43,54)(H,46,53)(H,48,52,55);9-11,13-14,17-18H,4-8,12H2,1,3H3,(H,32,33);1-3,12H,4-8,17H2,(H,18,22)(H,19,21,23)/t29-,30?;18-;/m11./s1
InChIKeyCJJHQLMJCBXUAG-KAUURLPJSA-N
MW1559.72 g/mol
LogP9.01
Rot. Bonds21

About 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid

3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid (PubChem CID 163486969) has the molecular formula C82H86N20O13 and a molecular weight of 1559.72 g/mol. Its IUPAC name is 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid
PubChem CID163486969
Molecular FormulaC82H86N20O13
Molecular Weight1559.72 g/mol
Exact Mass1558.67
IUPAC Name3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid
SMILESNCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[C-]#[N+]c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Cc3ccc(C(=O)NCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)ncc1-2.[C-]#[N+]c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Cc3ccc(C(=O)O)cc3OC)ncc1-2
InChIInChI=1S/C41H42N10O6.C25H26N6O3.C16H18N4O4/c1-4-29-36-37(42-2)45-22-50(36)31-20-44-33(47-38(31)51(29)25-8-5-6-9-25)19-23-12-13-24(18-32(23)57-3)39(54)43-17-16-35(53)46-28-11-7-10-26-27(28)21-49(41(26)56)30-14-15-34(52)48-40(30)55;1-4-18-22-23(26-2)28-14-30(22)19-13-27-21(29-24(19)31(18)17-7-5-6-8-17)12-15-9-10-16(25(32)33)11-20(15)34-3;17-7-6-14(22)18-11-3-1-2-9-10(11)8-20(16(9)24)12-4-5-13(21)19-15(12)23/h7,10-13,18,20,22,25,29-30H,4-6,8-9,14-17,19,21H2,1,3H3,(H,43,54)(H,46,53)(H,48,52,55);9-11,13-14,17-18H,4-8,12H2,1,3H3,(H,32,33);1-3,12H,4-8,17H2,(H,18,22)(H,19,21,23)/t29-,30?;18-;/m11./s1
InChIKeyCJJHQLMJCBXUAG-KAUURLPJSA-N
XLogP9.01
TPSA404.44 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001559.72
LogP ≤ 59.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid with MolForge

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Related Compounds

5-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide;hydrochloride
CID 163801573
1-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclopropane-1-carboxamide
CID 163429074
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[3-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]amino]propyl]-3-methoxybenzamide
CID 156882647
4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide
CID 163858249
2-[acetyl-[2-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]ethyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide;5-[2-[4-[2-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-3-methoxyphenyl]-2-oxoethyl]piperidin-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide;hydrochloride
CID 163514226
4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]-3-methoxybenzamide;hydrochloride
CID 163858248
N-[3-[2-amino-3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropoxy]propoxy]propyl]-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
CID 166869035
4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[3-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-7-oxoheptyl]amino]propyl]-3-methoxybenzamide
CID 163463392
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
CID 166869040
4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
CID 163744048
4-[[(7R)-8-[(5-chlorothiophen-2-yl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[2-[2-[2-[2-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-5-oxopentyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide;hydrochloride
CID 163936968
4-[[(7R)-8-[(4-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]methyl]-N-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxybenzamide
CID 163962929

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid (CID 163486969) is 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid is NCCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[C-]#[N+]c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Cc3ccc(C(=O)NCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3OC)ncc1-2.[C-]#[N+]c1ncn2c1[C@@H](CC)N(C1CCCC1)c1nc(Cc3ccc(C(=O)O)cc3OC)ncc1-2.
What is the InChIKey of 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is CJJHQLMJCBXUAG-KAUURLPJSA-N. The full InChI is InChI=1S/C41H42N10O6.C25H26N6O3.C16H18N4O4/c1-4-29-36-37(42-2)45-22-50(36)31-20-44-33(47-38(31)51(29)25-8-5-6-9-25)19-23-12-13-24(18-32(23)57-3)39(54)43-17-16-35(53)46-28-11-7-10-26-27(28)21-49(41(26)56)30-14-15-34(52)48-40(30)55;1-4-18-22-23(26-2)28-14-30(22)19-13-27-21(29-24(19)31(18)17-7-5-6-8-17)12-15-9-10-16(25(32)33)11-20(15)34-3;17-7-6-14(22)18-11-3-1-2-9-10(11)8-20(16(9)24)12-4-5-13(21)19-15(12)23/h7,10-13,18,20,22,25,29-30H,4-6,8-9,14-17,19,21H2,1,3H3,(H,43,54)(H,46,53)(H,48,52,55);9-11,13-14,17-18H,4-8,12H2,1,3H3,(H,32,33);1-3,12H,4-8,17H2,(H,18,22)(H,19,21,23)/t29-,30?;18-;/m11./s1.
What are the key properties of 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid?
3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 1559.72 g/mol, XLogP of 9.01, 21 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-3-methoxybenzamide;4-[[(6R)-5-cyclopentyl-6-ethyl-7-isocyano-6H-imidazo[1,5-f]pteridin-3-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 163486969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).