(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid

C128H152N18O11 — CID 159183246

IUPAC(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid
SMILESCC1=NN=C(C2CCN(C3CCN(C(=O)[C@H](CC(=O)N4CCC(C5=Cc6ccccc6CC5=O)CC4)Cc4cc(C)c5c(c4)C=NC5)CC3)CC2)C1.Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCC(N3CCC(C4=NN=C(C(=O)O)C4)CC3)CC2)cc2c1CN=C2.Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCC(N3CCC(C4=NN=CC4)CC3)CC2)cc2c1CN=C2
InChIInChI=1S/C43H50N6O5.C43H52N6O3.C42H50N6O3/c1-27-18-28(20-34-25-44-26-37(27)34)19-33(23-41(51)48-14-6-29(7-15-48)36-21-31-4-2-3-5-32(31)22-40(36)50)42(52)49-16-10-35(11-17-49)47-12-8-30(9-13-47)38-24-39(43(53)54)46-45-38;1-28-19-30(22-36-26-44-27-39(28)36)21-35(25-42(51)48-15-7-31(8-16-48)38-23-33-5-3-4-6-34(33)24-41(38)50)43(52)49-17-11-37(12-18-49)47-13-9-32(10-14-47)40-20-29(2)45-46-40;1-28-20-29(22-35-26-43-27-38(28)35)21-34(42(51)48-18-11-36(12-19-48)46-14-9-31(10-15-46)39-6-13-44-45-39)25-41(50)47-16-7-30(8-17-47)37-23-32-4-2-3-5-33(32)24-40(37)49/h2-5,18,20-21,25,29-30,33,35H,6-17,19,22-24,26H2,1H3,(H,53,54);3-6,19,22-23,26,31-32,35,37H,7-18,20-21,24-25,27H2,1-2H3;2-5,13,20,22-23,26,30-31,34,36H,6-12,14-19,21,24-25,27H2,1H3/t33-;35-;34-/m000/s1
InChIKeyKNDYGWHTVWJXRQ-XUZAGUEPSA-N
MW2118.74 g/mol
LogP16.22
Rot. Bonds25

About (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid

(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid (PubChem CID 159183246) has the molecular formula C128H152N18O11 and a molecular weight of 2118.74 g/mol. Its IUPAC name is (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid
PubChem CID159183246
Molecular FormulaC128H152N18O11
Molecular Weight2118.74 g/mol
Exact Mass2117.19
IUPAC Name(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid
SMILESCC1=NN=C(C2CCN(C3CCN(C(=O)[C@H](CC(=O)N4CCC(C5=Cc6ccccc6CC5=O)CC4)Cc4cc(C)c5c(c4)C=NC5)CC3)CC2)C1.Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCC(N3CCC(C4=NN=C(C(=O)O)C4)CC3)CC2)cc2c1CN=C2.Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCC(N3CCC(C4=NN=CC4)CC3)CC2)cc2c1CN=C2
InChIInChI=1S/C43H50N6O5.C43H52N6O3.C42H50N6O3/c1-27-18-28(20-34-25-44-26-37(27)34)19-33(23-41(51)48-14-6-29(7-15-48)36-21-31-4-2-3-5-32(31)22-40(36)50)42(52)49-16-10-35(11-17-49)47-12-8-30(9-13-47)38-24-39(43(53)54)46-45-38;1-28-19-30(22-36-26-44-27-39(28)36)21-35(25-42(51)48-15-7-31(8-16-48)38-23-33-5-3-4-6-34(33)24-41(38)50)43(52)49-17-11-37(12-18-49)47-13-9-32(10-14-47)40-20-29(2)45-46-40;1-28-20-29(22-35-26-43-27-38(28)35)21-34(42(51)48-18-11-36(12-19-48)46-14-9-31(10-15-46)39-6-13-44-45-39)25-41(50)47-16-7-30(8-17-47)37-23-32-4-2-3-5-33(32)24-40(37)49/h2-5,18,20-21,25,29-30,33,35H,6-17,19,22-24,26H2,1H3,(H,53,54);3-6,19,22-23,26,31-32,35,37H,7-18,20-21,24-25,27H2,1-2H3;2-5,13,20,22-23,26,30-31,34,36H,6-12,14-19,21,24-25,27H2,1H3/t33-;35-;34-/m000/s1
InChIKeyKNDYGWHTVWJXRQ-XUZAGUEPSA-N
XLogP16.22
TPSA331.33 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.74
LogP ≤ 516.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid with MolForge

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Related Compounds

(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide;(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-[4-(2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)piperidin-1-yl]butanamide;(2S)-N-[(2S)-3-(1-ethylpiperidin-4-yl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanamide;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 159725873
[5-[(2S)-4-[4-[1-[6-(2-amino-3-methylbutanoyl)oxyhexanoyloxymethyl]-2-oxoquinolin-3-yl]piperidin-1-yl]-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxobutyl]-7-methylindazol-2-yl]methyl 6-(2-amino-3-methylbutanoyl)oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-1-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate;[7-methyl-5-[(2S)-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butyl]indazol-2-yl]methyl 6-[(2S)-2-amino-3-methylbutanoyl]oxyhexanoate
CID 163894817
(2R)-2-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 22945644
2-[(3,5-dimethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 18321626
(2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 59814527
2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 173202929
5,6-bis(ethenyl)-3-heptan-4-yl-1H-pyridin-2-one;2-methyl-3-(7-methyl-1H-isoindol-5-yl)-1-[4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]propan-1-one;propan-2-one
CID 145302315
(2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 70888861
(2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 143294416
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(7-methyl-1H-indazol-5-yl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 10438558
2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 10394211
[3-[1-[(3S)-3-[[7-methyl-1-[(2-methyl-2-phenylpropanoyl)oxymethyl]indazol-5-yl]methyl]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl 2-methyl-2-phenylpropanoate
CID 163439685

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid?
The IUPAC name of (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid (CID 159183246) is (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid is CC1=NN=C(C2CCN(C3CCN(C(=O)[C@H](CC(=O)N4CCC(C5=Cc6ccccc6CC5=O)CC4)Cc4cc(C)c5c(c4)C=NC5)CC3)CC2)C1.Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCC(N3CCC(C4=NN=C(C(=O)O)C4)CC3)CC2)cc2c1CN=C2.Cc1cc(C[C@@H](CC(=O)N2CCC(C3=Cc4ccccc4CC3=O)CC2)C(=O)N2CCC(N3CCC(C4=NN=CC4)CC3)CC2)cc2c1CN=C2.
What is the InChIKey of (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid?
The InChIKey is KNDYGWHTVWJXRQ-XUZAGUEPSA-N. The full InChI is InChI=1S/C43H50N6O5.C43H52N6O3.C42H50N6O3/c1-27-18-28(20-34-25-44-26-37(27)34)19-33(23-41(51)48-14-6-29(7-15-48)36-21-31-4-2-3-5-32(31)22-40(36)50)42(52)49-16-10-35(11-17-49)47-12-8-30(9-13-47)38-24-39(43(53)54)46-45-38;1-28-19-30(22-36-26-44-27-39(28)36)21-35(25-42(51)48-15-7-31(8-16-48)38-23-33-5-3-4-6-34(33)24-41(38)50)43(52)49-17-11-37(12-18-49)47-13-9-32(10-14-47)40-20-29(2)45-46-40;1-28-20-29(22-35-26-43-27-38(28)35)21-34(42(51)48-18-11-36(12-19-48)46-14-9-31(10-15-46)39-6-13-44-45-39)25-41(50)47-16-7-30(8-17-47)37-23-32-4-2-3-5-33(32)24-40(37)49/h2-5,18,20-21,25,29-30,33,35H,6-17,19,22-24,26H2,1H3,(H,53,54);3-6,19,22-23,26,31-32,35,37H,7-18,20-21,24-25,27H2,1-2H3;2-5,13,20,22-23,26,30-31,34,36H,6-12,14-19,21,24-25,27H2,1H3/t33-;35-;34-/m000/s1.
What are the key properties of (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid?
(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid has a molecular weight of 2118.74 g/mol, XLogP of 16.22, 25 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-1-[4-[4-(5-methyl-4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butane-1,4-dione;(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]-1-[4-[4-(4H-pyrazol-3-yl)piperidin-1-yl]piperidin-1-yl]butane-1,4-dione;5-[1-[1-[(2S)-2-[(7-methyl-1H-isoindol-5-yl)methyl]-4-oxo-4-[4-(3-oxo-4H-naphthalen-2-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]piperidin-4-yl]-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 159183246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).