tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate

C29H31ClN8O3S — CID 59006464

IUPACtert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNC(=O)Nc2nc3c(s2)-c2c(c(-c4cncnc4)nn2-c2ccccc2Cl)CC3)C1
InChIInChI=1S/C29H31ClN8O3S/c1-29(2,3)41-28(40)37-11-10-17(15-37)12-33-26(39)35-27-34-21-9-8-19-23(18-13-31-16-32-14-18)36-38(24(19)25(21)42-27)22-7-5-4-6-20(22)30/h4-7,13-14,16-17H,8-12,15H2,1-3H3,(H2,33,34,35,39)/t17-/m0/s1
InChIKeyVYGMQWSOWXLLDE-KRWDZBQOSA-N
MW607.14 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 59006464) has the molecular formula C29H31ClN8O3S and a molecular weight of 607.14 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID59006464
Molecular FormulaC29H31ClN8O3S
Molecular Weight607.14 g/mol
Exact Mass606.19
IUPAC Nametert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNC(=O)Nc2nc3c(s2)-c2c(c(-c4cncnc4)nn2-c2ccccc2Cl)CC3)C1
InChIInChI=1S/C29H31ClN8O3S/c1-29(2,3)41-28(40)37-11-10-17(15-37)12-33-26(39)35-27-34-21-9-8-19-23(18-13-31-16-32-14-18)36-38(24(19)25(21)42-27)22-7-5-4-6-20(22)30/h4-7,13-14,16-17H,8-12,15H2,1-3H3,(H2,33,34,35,39)/t17-/m0/s1
InChIKeyVYGMQWSOWXLLDE-KRWDZBQOSA-N
XLogP5.58
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.14
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate (CID 59006464) is tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNC(=O)Nc2nc3c(s2)-c2c(c(-c4cncnc4)nn2-c2ccccc2Cl)CC3)C1.
What is the InChIKey of tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VYGMQWSOWXLLDE-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H31ClN8O3S/c1-29(2,3)41-28(40)37-11-10-17(15-37)12-33-26(39)35-27-34-21-9-8-19-23(18-13-31-16-32-14-18)36-38(24(19)25(21)42-27)22-7-5-4-6-20(22)30/h4-7,13-14,16-17H,8-12,15H2,1-3H3,(H2,33,34,35,39)/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 607.14 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59006464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).