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

C28H36ClN5O6S — CID 121281660

IUPAC2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CCN1C(=O)O
InChIInChI=1S/C28H36ClN5O6S/c1-26(2,3)22-16-32(12-13-33(22)25(37)38)28(10-11-28)24(36)34-15-18(41(39,40)21-7-5-4-6-19(21)29)14-20(34)23(35)31-27(17-30)8-9-27/h4-7,18,20,22H,8-16H2,1-3H3,(H,31,35)(H,37,38)/t18-,20+,22?/m1/s1
InChIKeyUFTBTNKEYIZNEW-XAFCGNCNSA-N
MW606.15 g/mol
LogP2.50
Rot. Bonds6

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

2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid (PubChem CID 121281660) has the molecular formula C28H36ClN5O6S and a molecular weight of 606.15 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid
PubChem CID121281660
Molecular FormulaC28H36ClN5O6S
Molecular Weight606.15 g/mol
Exact Mass605.21
IUPAC Name2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CCN1C(=O)O
InChIInChI=1S/C28H36ClN5O6S/c1-26(2,3)22-16-32(12-13-33(22)25(37)38)28(10-11-28)24(36)34-15-18(41(39,40)21-7-5-4-6-19(21)29)14-20(34)23(35)31-27(17-30)8-9-27/h4-7,18,20,22H,8-16H2,1-3H3,(H,31,35)(H,37,38)/t18-,20+,22?/m1/s1
InChIKeyUFTBTNKEYIZNEW-XAFCGNCNSA-N
XLogP2.50
TPSA151.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.15
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
CID 51033209
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 75600747
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 144576739
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-methyl-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 123552236
[(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(2-methylpiperidin-1-yl)cyclopropanecarbonyl]pyrrolidin-2-yl] N-(1-cyanocyclopropyl)carbamate
CID 121281638
(2S,4R)-4-[2-chloro-4-(4,4-difluoropiperidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543840
(2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543563
tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543713
(2R,4S)-4-(2-chlorophenyl)sulfonyl-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylic acid
CID 140580366
[4-[2-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl] ethyl carbonate
CID 121281480

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid (CID 121281660) is 2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(C2(C(=O)N3C[C@H](S(=O)(=O)c4ccccc4Cl)C[C@H]3C(=O)NC3(C#N)CC3)CC2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid?
The InChIKey is UFTBTNKEYIZNEW-XAFCGNCNSA-N. The full InChI is InChI=1S/C28H36ClN5O6S/c1-26(2,3)22-16-32(12-13-33(22)25(37)38)28(10-11-28)24(36)34-15-18(41(39,40)21-7-5-4-6-19(21)29)14-20(34)23(35)31-27(17-30)8-9-27/h4-7,18,20,22H,8-16H2,1-3H3,(H,31,35)(H,37,38)/t18-,20+,22?/m1/s1.
What are the key properties of 2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid has a molecular weight of 606.15 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-[(2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]cyclopropyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 121281660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).