(2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid

C30H39FN6O4 — CID 90102108

IUPAC(2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid
SMILESC[C@@H]1C(=O)NCCN1C[C@H]1CN(C(=O)O)[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C30H39FN6O4/c1-19-14-35(24(16-36(19)29(40)41)15-34-10-9-32-28(39)20(34)2)17-26(38)37-18-30(3,4)27-25(37)12-22(13-33-27)11-21-5-7-23(31)8-6-21/h5-8,12-13,19-20,24H,9-11,14-18H2,1-4H3,(H,32,39)(H,40,41)/t19-,20-,24+/m1/s1
InChIKeySCROEUKLMDDURU-REHUZNOOSA-N
MW566.68 g/mol
LogP2.31
Rot. Bonds6

About (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid

(2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 90102108) has the molecular formula C30H39FN6O4 and a molecular weight of 566.68 g/mol. Its IUPAC name is (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid
PubChem CID90102108
Molecular FormulaC30H39FN6O4
Molecular Weight566.68 g/mol
Exact Mass566.30
IUPAC Name(2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid
SMILESC[C@@H]1C(=O)NCCN1C[C@H]1CN(C(=O)O)[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C30H39FN6O4/c1-19-14-35(24(16-36(19)29(40)41)15-34-10-9-32-28(39)20(34)2)17-26(38)37-18-30(3,4)27-25(37)12-22(13-33-27)11-21-5-7-23(31)8-6-21/h5-8,12-13,19-20,24H,9-11,14-18H2,1-4H3,(H,32,39)(H,40,41)/t19-,20-,24+/m1/s1
InChIKeySCROEUKLMDDURU-REHUZNOOSA-N
XLogP2.31
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid (CID 90102108) is (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid is C[C@@H]1C(=O)NCCN1C[C@H]1CN(C(=O)O)[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.
What is the InChIKey of (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is SCROEUKLMDDURU-REHUZNOOSA-N. The full InChI is InChI=1S/C30H39FN6O4/c1-19-14-35(24(16-36(19)29(40)41)15-34-10-9-32-28(39)20(34)2)17-26(38)37-18-30(3,4)27-25(37)12-22(13-33-27)11-21-5-7-23(31)8-6-21/h5-8,12-13,19-20,24H,9-11,14-18H2,1-4H3,(H,32,39)(H,40,41)/t19-,20-,24+/m1/s1.
What are the key properties of (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid?
(2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 566.68 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(2R)-2-methyl-3-oxopiperazin-1-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 90102108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).