tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate

C33H55N5O5 — CID 140768777

IUPACtert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate
SMILESCCCCc1cc2c(nc1CO)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1[C@H](C)COC[C@H]1C
InChIInChI=1S/C33H55N5O5/c1-10-11-12-25-13-28-30(34-27(25)18-39)33(8,9)21-38(28)29(40)17-35-14-22(2)37(31(41)43-32(5,6)7)16-26(35)15-36-23(3)19-42-20-24(36)4/h13,22-24,26,39H,10-12,14-21H2,1-9H3/t22-,23-,24-,26+/m1/s1
InChIKeyOJWAPBQESZRGFM-GWZVJQKXSA-N
MW601.83 g/mol
LogP3.96
Rot. Bonds8

About tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate

tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate (PubChem CID 140768777) has the molecular formula C33H55N5O5 and a molecular weight of 601.83 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate
PubChem CID140768777
Molecular FormulaC33H55N5O5
Molecular Weight601.83 g/mol
Exact Mass601.42
IUPAC Nametert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate
SMILESCCCCc1cc2c(nc1CO)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1[C@H](C)COC[C@H]1C
InChIInChI=1S/C33H55N5O5/c1-10-11-12-25-13-28-30(34-27(25)18-39)33(8,9)21-38(28)29(40)17-35-14-22(2)37(31(41)43-32(5,6)7)16-26(35)15-36-23(3)19-42-20-24(36)4/h13,22-24,26,39H,10-12,14-21H2,1-9H3/t22-,23-,24-,26+/m1/s1
InChIKeyOJWAPBQESZRGFM-GWZVJQKXSA-N
XLogP3.96
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.83
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[6-butyl-5-(hydroxymethyl)-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;dihydrochloride
CID 126505625
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)-4-[2-[6-(1,1-difluorobutyl)-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
CID 70981092
tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-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
CID 155407995
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
tert-butyl (2R,5R)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 170603051
tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 155408050
(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
4-amino-6-butyl-1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 118169712
tert-butyl (2R,5S)-4-[2-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[3-(hydroxymethyl)-3-methylmorpholin-4-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 118557768
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,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-(propanoylamino)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 167526493

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate (CID 140768777) is tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate is CCCCc1cc2c(nc1CO)C(C)(C)CN2C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1[C@H](C)COC[C@H]1C.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate?
The InChIKey is OJWAPBQESZRGFM-GWZVJQKXSA-N. The full InChI is InChI=1S/C33H55N5O5/c1-10-11-12-25-13-28-30(34-27(25)18-39)33(8,9)21-38(28)29(40)17-35-14-22(2)37(31(41)43-32(5,6)7)16-26(35)15-36-23(3)19-42-20-24(36)4/h13,22-24,26,39H,10-12,14-21H2,1-9H3/t22-,23-,24-,26+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate?
tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate has a molecular weight of 601.83 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-[6-butyl-5-(hydroxymethyl)-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-carboxylate is sourced from PubChem (CID 140768777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).