tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride

C32H39Cl3N4O5S — CID 69353221

IUPACtert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride
SMILESCOc1ccc(-c2cnc(SCC(=O)NC(C)[C@@H]3C[C@@H](Cc4ccc(Cl)c(Cl)c4)CN3C(=O)OC(C)(C)C)nc2)cc1OC.Cl
InChIInChI=1S/C32H38Cl2N4O5S.ClH/c1-19(26-13-21(11-20-7-9-24(33)25(34)12-20)17-38(26)31(40)43-32(2,3)4)37-29(39)18-44-30-35-15-23(16-36-30)22-8-10-27(41-5)28(14-22)42-6;/h7-10,12,14-16,19,21,26H,11,13,17-18H2,1-6H3,(H,37,39);1H/t19?,21-,26+;/m1./s1
InChIKeyBPVQHLXCZMPLOV-OMBVGSRBSA-N
MW698.11 g/mol
LogP7.35
Rot. Bonds10

About tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride

tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride (PubChem CID 69353221) has the molecular formula C32H39Cl3N4O5S and a molecular weight of 698.11 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride
PubChem CID69353221
Molecular FormulaC32H39Cl3N4O5S
Molecular Weight698.11 g/mol
Exact Mass696.17
IUPAC Nametert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride
SMILESCOc1ccc(-c2cnc(SCC(=O)NC(C)[C@@H]3C[C@@H](Cc4ccc(Cl)c(Cl)c4)CN3C(=O)OC(C)(C)C)nc2)cc1OC.Cl
InChIInChI=1S/C32H38Cl2N4O5S.ClH/c1-19(26-13-21(11-20-7-9-24(33)25(34)12-20)17-38(26)31(40)43-32(2,3)4)37-29(39)18-44-30-35-15-23(16-36-30)22-8-10-27(41-5)28(14-22)42-6;/h7-10,12,14-16,19,21,26H,11,13,17-18H2,1-6H3,(H,37,39);1H/t19?,21-,26+;/m1./s1
InChIKeyBPVQHLXCZMPLOV-OMBVGSRBSA-N
XLogP7.35
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.11
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride (CID 69353221) is tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride is COc1ccc(-c2cnc(SCC(=O)NC(C)[C@@H]3C[C@@H](Cc4ccc(Cl)c(Cl)c4)CN3C(=O)OC(C)(C)C)nc2)cc1OC.Cl.
What is the InChIKey of tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is BPVQHLXCZMPLOV-OMBVGSRBSA-N. The full InChI is InChI=1S/C32H38Cl2N4O5S.ClH/c1-19(26-13-21(11-20-7-9-24(33)25(34)12-20)17-38(26)31(40)43-32(2,3)4)37-29(39)18-44-30-35-15-23(16-36-30)22-8-10-27(41-5)28(14-22)42-6;/h7-10,12,14-16,19,21,26H,11,13,17-18H2,1-6H3,(H,37,39);1H/t19?,21-,26+;/m1./s1.
What are the key properties of tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride?
tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 698.11 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[(3,4-dichlorophenyl)methyl]-2-[1-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]ethyl]pyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69353221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).