tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide

C56H74Cl2N6O13S2 — CID 162188174

IUPACtert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1S(C)(=O)=O)Cc1cccc(Cl)c1.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cccc(Cl)c1.CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1
InChIInChI=1S/C28H36ClN3O6S.C15H20ClNO4.C13H18N2O3S/c1-28(2,3)38-27(35)31-21(16-19-9-7-10-20(29)15-19)17-25(33)32-14-8-11-22(32)18-30-26(34)23-12-5-6-13-24(23)39(4,36)37;1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10;1-19(17,18)12-7-3-2-6-11(12)13(16)15-9-10-5-4-8-14-10/h5-7,9-10,12-13,15,21-22H,8,11,14,16-18H2,1-4H3,(H,30,34)(H,31,35);4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19);2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,15,16)/t21-,22+;12-;10-/m110/s1
InChIKeyZPXYUWJXLVIIGO-YXYTUWRKSA-N
MW1174.28 g/mol
LogP7.81
Rot. Bonds18

About tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide

tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (PubChem CID 162188174) has the molecular formula C56H74Cl2N6O13S2 and a molecular weight of 1174.28 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
PubChem CID162188174
Molecular FormulaC56H74Cl2N6O13S2
Molecular Weight1174.28 g/mol
Exact Mass1172.41
IUPAC Nametert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1S(C)(=O)=O)Cc1cccc(Cl)c1.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cccc(Cl)c1.CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1
InChIInChI=1S/C28H36ClN3O6S.C15H20ClNO4.C13H18N2O3S/c1-28(2,3)38-27(35)31-21(16-19-9-7-10-20(29)15-19)17-25(33)32-14-8-11-22(32)18-30-26(34)23-12-5-6-13-24(23)39(4,36)37;1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10;1-19(17,18)12-7-3-2-6-11(12)13(16)15-9-10-5-4-8-14-10/h5-7,9-10,12-13,15,21-22H,8,11,14,16-18H2,1-4H3,(H,30,34)(H,31,35);4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19);2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,15,16)/t21-,22+;12-;10-/m110/s1
InChIKeyZPXYUWJXLVIIGO-YXYTUWRKSA-N
XLogP7.81
TPSA272.78 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001174.28
LogP ≤ 57.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (CID 162188174) is tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1S(C)(=O)=O)Cc1cccc(Cl)c1.CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1cccc(Cl)c1.CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1.
What is the InChIKey of tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is ZPXYUWJXLVIIGO-YXYTUWRKSA-N. The full InChI is InChI=1S/C28H36ClN3O6S.C15H20ClNO4.C13H18N2O3S/c1-28(2,3)38-27(35)31-21(16-19-9-7-10-20(29)15-19)17-25(33)32-14-8-11-22(32)18-30-26(34)23-12-5-6-13-24(23)39(4,36)37;1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10;1-19(17,18)12-7-3-2-6-11(12)13(16)15-9-10-5-4-8-14-10/h5-7,9-10,12-13,15,21-22H,8,11,14,16-18H2,1-4H3,(H,30,34)(H,31,35);4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19);2-3,6-7,10,14H,4-5,8-9H2,1H3,(H,15,16)/t21-,22+;12-;10-/m110/s1.
What are the key properties of tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 1174.28 g/mol, XLogP of 7.81, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(3-chlorophenyl)-4-[(2S)-2-[[(2-methylsulfonylbenzoyl)amino]methyl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamate;(3R)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylsulfonyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 162188174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).