tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate

C33H38ClN9O4S — CID 59006513

IUPACtert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N1CCC[C@@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H38ClN9O4S/c1-19(41(5)32(46)47-33(2,3)4)29(44)42-14-8-9-21(42)17-37-30(45)39-31-38-24-13-12-22-26(20-15-35-18-36-16-20)40-43(27(22)28(24)48-31)25-11-7-6-10-23(25)34/h6-7,10-11,15-16,18-19,21H,8-9,12-14,17H2,1-5H3,(H2,37,38,39,45)/t19-,21+/m0/s1
InChIKeyCAJIXSWGAAGMHL-PZJWPPBQSA-N
MW692.25 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 59006513) has the molecular formula C33H38ClN9O4S and a molecular weight of 692.25 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID59006513
Molecular FormulaC33H38ClN9O4S
Molecular Weight692.25 g/mol
Exact Mass691.25
IUPAC Nametert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N1CCC[C@@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H38ClN9O4S/c1-19(41(5)32(46)47-33(2,3)4)29(44)42-14-8-9-21(42)17-37-30(45)39-31-38-24-13-12-22-26(20-15-35-18-36-16-20)40-43(27(22)28(24)48-31)25-11-7-6-10-23(25)34/h6-7,10-11,15-16,18-19,21H,8-9,12-14,17H2,1-5H3,(H2,37,38,39,45)/t19-,21+/m0/s1
InChIKeyCAJIXSWGAAGMHL-PZJWPPBQSA-N
XLogP5.57
TPSA147.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.25
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate (CID 59006513) is tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N1CCC[C@@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is CAJIXSWGAAGMHL-PZJWPPBQSA-N. The full InChI is InChI=1S/C33H38ClN9O4S/c1-19(41(5)32(46)47-33(2,3)4)29(44)42-14-8-9-21(42)17-37-30(45)39-31-38-24-13-12-22-26(20-15-35-18-36-16-20)40-43(27(22)28(24)48-31)25-11-7-6-10-23(25)34/h6-7,10-11,15-16,18-19,21H,8-9,12-14,17H2,1-5H3,(H2,37,38,39,45)/t19-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 692.25 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2R)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 59006513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).