tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate

C33H45N5O4 — CID 155408195

IUPACtert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N5O4/c1-23-18-36(26(19-35-14-10-13-28(35)39)20-37(23)31(41)42-32(2,3)4)21-29(40)38-22-33(5,6)30-27(38)16-25(17-34-30)15-24-11-8-7-9-12-24/h7-9,11-12,16-17,23,26H,10,13-15,18-22H2,1-6H3/t23-,26+/m1/s1
InChIKeyCFDPLWQQTHJARH-BVAGGSTKSA-N
MW575.75 g/mol
LogP4.23
Rot. Bonds6

About tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 155408195) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate
PubChem CID155408195
Molecular FormulaC33H45N5O4
Molecular Weight575.75 g/mol
Exact Mass575.35
IUPAC Nametert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H45N5O4/c1-23-18-36(26(19-35-14-10-13-28(35)39)20-37(23)31(41)42-32(2,3)4)21-29(40)38-22-33(5,6)30-27(38)16-25(17-34-30)15-24-11-8-7-9-12-24/h7-9,11-12,16-17,23,26H,10,13-15,18-22H2,1-6H3/t23-,26+/m1/s1
InChIKeyCFDPLWQQTHJARH-BVAGGSTKSA-N
XLogP4.23
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
CID 70981610
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1,4-oxazepan-4-yl)methyl]piperazine-1-carboxylate
CID 118364257
tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 70981774
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 154278451
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[[(2S)-2-(methoxymethyl)-5-oxomorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 118364318
tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 86724042
tert-butyl (2R,5R)-5-[(3,4-dimethylpyrazol-1-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102846
tert-butyl (2R,5S)-5-[[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 154440906
tert-butyl (2R,5S)-5-[(2-cyanomorpholin-4-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 154060859
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[2-(trifluoromethyl)imidazol-1-yl]methyl]piperazine-1-carboxylate
CID 90102523
tert-butyl (2R,5S)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate;1-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 158969586
tert-butyl (2R,5S)-5-[(3,4-dimethyl-5-oxo-2H-pyrrol-1-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 90102756

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate (CID 155408195) is tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc32)[C@@H](CN2CCCC2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is CFDPLWQQTHJARH-BVAGGSTKSA-N. The full InChI is InChI=1S/C33H45N5O4/c1-23-18-36(26(19-35-14-10-13-28(35)39)20-37(23)31(41)42-32(2,3)4)21-29(40)38-22-33(5,6)30-27(38)16-25(17-34-30)15-24-11-8-7-9-12-24/h7-9,11-12,16-17,23,26H,10,13-15,18-22H2,1-6H3/t23-,26+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 575.75 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155408195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).