(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

C46H54N4O10 — CID 15984415

IUPAC(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(C)CC3)C2=O)cn1.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C26H36N4O2.C20H18O8/c1-4-26(32,5-2)24-11-10-22(19-27-24)30-13-12-21(25(30)31)18-20-8-6-7-9-23(20)29-16-14-28(3)15-17-29;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h6-11,19,21,32H,4-5,12-18H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t21-;15-,16-/m11/s1
InChIKeyOHGPDRAISZNGMR-ZKRIWTHHSA-N
MW822.96 g/mol
LogP5.66
Rot. Bonds14

About (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 15984415) has the molecular formula C46H54N4O10 and a molecular weight of 822.96 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID15984415
Molecular FormulaC46H54N4O10
Molecular Weight822.96 g/mol
Exact Mass822.38
IUPAC Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(C)CC3)C2=O)cn1.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C26H36N4O2.C20H18O8/c1-4-26(32,5-2)24-11-10-22(19-27-24)30-13-12-21(25(30)31)18-20-8-6-7-9-23(20)29-16-14-28(3)15-17-29;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h6-11,19,21,32H,4-5,12-18H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t21-;15-,16-/m11/s1
InChIKeyOHGPDRAISZNGMR-ZKRIWTHHSA-N
XLogP5.66
TPSA187.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.96
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 59782576
(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 161187086
(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 71090874
3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 22343561
(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium
CID 59782591
1-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-[[2-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]piperidin-2-one
CID 11597590
3-[5-[3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrol-1-yl]-2-pyridinyl]pentan-3-ol
CID 69499822
1-[5-(1-hydroxycyclopentyl)-2-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 11590165
1-[4-(2-methoxypropan-2-yl)phenyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 123434168
(3R)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 123360822
(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 143260616
2-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 115039420

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (CID 15984415) is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is CCC(O)(CC)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(C)CC3)C2=O)cn1.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is OHGPDRAISZNGMR-ZKRIWTHHSA-N. The full InChI is InChI=1S/C26H36N4O2.C20H18O8/c1-4-26(32,5-2)24-11-10-22(19-27-24)30-13-12-21(25(30)31)18-20-8-6-7-9-23(20)29-16-14-28(3)15-17-29;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h6-11,19,21,32H,4-5,12-18H2,1-3H3;3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t21-;15-,16-/m11/s1.
What are the key properties of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 822.96 g/mol, XLogP of 5.66, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 15984415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).