3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid

C27H34ClN5O4S — CID 121281862

IUPAC3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccc(Cl)cc3)CN2C(=O)C2CCN2C2CCN(CCC(=O)O)CC2)CC1
InChIInChI=1S/C27H34ClN5O4S/c28-18-1-3-20(4-2-18)38-21-15-23(25(36)30-27(17-29)9-10-27)33(16-21)26(37)22-7-14-32(22)19-5-11-31(12-6-19)13-8-24(34)35/h1-4,19,21-23H,5-16H2,(H,30,36)(H,34,35)/t21-,22?,23+/m1/s1
InChIKeyUAVSSADRQRNNPM-CTDXOEGXSA-N
MW560.12 g/mol
LogP2.59
Rot. Bonds9

About 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid

3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid (PubChem CID 121281862) has the molecular formula C27H34ClN5O4S and a molecular weight of 560.12 g/mol. Its IUPAC name is 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid
PubChem CID121281862
Molecular FormulaC27H34ClN5O4S
Molecular Weight560.12 g/mol
Exact Mass559.20
IUPAC Name3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccc(Cl)cc3)CN2C(=O)C2CCN2C2CCN(CCC(=O)O)CC2)CC1
InChIInChI=1S/C27H34ClN5O4S/c28-18-1-3-20(4-2-18)38-21-15-23(25(36)30-27(17-29)9-10-27)33(16-21)26(37)22-7-14-32(22)19-5-11-31(12-6-19)13-8-24(34)35/h1-4,19,21-23H,5-16H2,(H,30,36)(H,34,35)/t21-,22?,23+/m1/s1
InChIKeyUAVSSADRQRNNPM-CTDXOEGXSA-N
XLogP2.59
TPSA116.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.12
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
CID 71712112
(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 141278720
(2S,4R)-4-(4-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 86692780
[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
ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
CID 71712178
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 73296440
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 91343062
(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 152761772
methyl (2S,4R)-4-(2-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46947221
1-(4-chlorophenyl)-N-(3-cyanothiolan-3-yl)-2-oxopyrrolidine-3-carboxamide
CID 86829744
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 59543749

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid (CID 121281862) is 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid is N#CC1(NC(=O)[C@@H]2C[C@@H](Sc3ccc(Cl)cc3)CN2C(=O)C2CCN2C2CCN(CCC(=O)O)CC2)CC1.
What is the InChIKey of 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid?
The InChIKey is UAVSSADRQRNNPM-CTDXOEGXSA-N. The full InChI is InChI=1S/C27H34ClN5O4S/c28-18-1-3-20(4-2-18)38-21-15-23(25(36)30-27(17-29)9-10-27)33(16-21)26(37)22-7-14-32(22)19-5-11-31(12-6-19)13-8-24(34)35/h1-4,19,21-23H,5-16H2,(H,30,36)(H,34,35)/t21-,22?,23+/m1/s1.
What are the key properties of 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid?
3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid has a molecular weight of 560.12 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 121281862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).