(2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid

C31H42FN5O5 — CID 126506370

IUPAC(2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1C(=O)O
InChIInChI=1S/C31H42FN5O5/c1-19-12-34(25(14-36(19)30(40)41)13-35-20(2)16-42-17-21(35)3)15-27(38)37-18-31(4,5)28-26(37)11-23(29(39)33-28)10-22-6-8-24(32)9-7-22/h6-9,11,19-21,25H,10,12-18H2,1-5H3,(H,33,39)(H,40,41)/t19-,20-,21-,25+/m1/s1
InChIKeyPJRZSDXHUWWWHK-YCFYUYSTSA-N
MW583.71 g/mol
LogP2.89
Rot. Bonds6

About (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid

(2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 126506370) has the molecular formula C31H42FN5O5 and a molecular weight of 583.71 g/mol. Its IUPAC name is (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID126506370
Molecular FormulaC31H42FN5O5
Molecular Weight583.71 g/mol
Exact Mass583.32
IUPAC Name(2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1C(=O)O
InChIInChI=1S/C31H42FN5O5/c1-19-12-34(25(14-36(19)30(40)41)13-35-20(2)16-42-17-21(35)3)15-27(38)37-18-31(4,5)28-26(37)11-23(29(39)33-28)10-22-6-8-24(32)9-7-22/h6-9,11,19-21,25H,10,12-18H2,1-5H3,(H,33,39)(H,40,41)/t19-,20-,21-,25+/m1/s1
InChIKeyPJRZSDXHUWWWHK-YCFYUYSTSA-N
XLogP2.89
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

(2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylic acid
CID 118169723
(2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid
CID 118169621
(2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 90102331
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90101865
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 140768784
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;dihydrochloride
CID 126506680
1,14-bis[(3R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,14-dione
CID 170342811
CID 170603487
CID 170603487
1-[5-[(1R)-1,2-dihydroxyethyl]-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]ethanone
CID 142773200
4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[4-[[4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]cyclohexyl]morpholine-2-carboxamide
CID 170342999
(2R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide
CID 170342851
N-[(3S)-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]-2-[4-[2-[[(3S)-1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]piperidin-3-yl]amino]-2-oxoethyl]phenyl]acetamide
CID 170342871

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid (CID 126506370) is (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1C(=O)O.
What is the InChIKey of (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is PJRZSDXHUWWWHK-YCFYUYSTSA-N. The full InChI is InChI=1S/C31H42FN5O5/c1-19-12-34(25(14-36(19)30(40)41)13-35-20(2)16-42-17-21(35)3)15-27(38)37-18-31(4,5)28-26(37)11-23(29(39)33-28)10-22-6-8-24(32)9-7-22/h6-9,11,19-21,25H,10,12-18H2,1-5H3,(H,33,39)(H,40,41)/t19-,20-,21-,25+/m1/s1.
What are the key properties of (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid?
(2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 583.71 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 126506370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).