tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate

C28H36ClN5O6S — CID 71711170

IUPACtert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1
InChIInChI=1S/C28H36ClN5O6S/c1-26(2,3)40-25(37)32-12-14-33(15-13-32)28(10-11-28)24(36)34-17-19(41(38,39)22-7-5-4-6-20(22)29)16-21(34)23(35)31-27(18-30)8-9-27/h4-7,19,21H,8-17H2,1-3H3,(H,31,35)/t19-,21+/m1/s1
InChIKeyPRUJHPHYSRMWIO-CTNGQTDRSA-N
MW606.15 g/mol
LogP2.34
Rot. Bonds6

About tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate

tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate (PubChem CID 71711170) has the molecular formula C28H36ClN5O6S and a molecular weight of 606.15 g/mol. Its IUPAC name is tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate
PubChem CID71711170
Molecular FormulaC28H36ClN5O6S
Molecular Weight606.15 g/mol
Exact Mass605.21
IUPAC Nametert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1
InChIInChI=1S/C28H36ClN5O6S/c1-26(2,3)40-25(37)32-12-14-33(15-13-32)28(10-11-28)24(36)34-17-19(41(38,39)22-7-5-4-6-20(22)29)16-21(34)23(35)31-27(18-30)8-9-27/h4-7,19,21H,8-17H2,1-3H3,(H,31,35)/t19-,21+/m1/s1
InChIKeyPRUJHPHYSRMWIO-CTNGQTDRSA-N
XLogP2.34
TPSA140.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.15
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2S,4R)-1-acetyl-4-(2-chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 46947220
(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-cyclohexanecarbonyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543629
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-thiomorpholinocyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71664742
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(3-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711168
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(4-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711296
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-morpholinocyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711297
(2S,4R)-1-[1-(azepan-1-yl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71711298
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711299
(2S,4R)-4-(2-chloro-4-fluorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711358
(2S,4R)-4-(3-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711359
(2S,4R)-4-(4-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(piperidin-1-yl)cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 71711417
(2S,4R)-4-(2-chlorophenylsulfonyl)-N-(1-cyanocyclopropyl)-1-(1-(4,4-difluorocyclohexyl)azetidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 71711903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate (CID 71711170) is tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate?
The InChIKey is PRUJHPHYSRMWIO-CTNGQTDRSA-N. The full InChI is InChI=1S/C28H36ClN5O6S/c1-26(2,3)40-25(37)32-12-14-33(15-13-32)28(10-11-28)24(36)34-17-19(41(38,39)22-7-5-4-6-20(22)29)16-21(34)23(35)31-27(18-30)8-9-27/h4-7,19,21H,8-17H2,1-3H3,(H,31,35)/t19-,21+/m1/s1.
What are the key properties of tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate has a molecular weight of 606.15 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 71711170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).