ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

C27H34ClN5O6S — CID 71712114

IUPACethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H34ClN5O6S/c1-2-39-26(36)31-11-6-19(7-12-31)32-13-8-22(32)25(35)33-16-21(40(37,38)20-5-3-4-18(28)14-20)15-23(33)24(34)30-27(17-29)9-10-27/h3-5,14,19,21-23H,2,6-13,15-16H2,1H3,(H,30,34)/t21-,22?,23+/m1/s1
InChIKeyMFCADQFXGIZYHR-CTDXOEGXSA-N
MW592.12 g/mol
LogP1.95
Rot. Bonds7

About ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 71712114) has the molecular formula C27H34ClN5O6S and a molecular weight of 592.12 g/mol. Its IUPAC name is ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID71712114
Molecular FormulaC27H34ClN5O6S
Molecular Weight592.12 g/mol
Exact Mass591.19
IUPAC Nameethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H34ClN5O6S/c1-2-39-26(36)31-11-6-19(7-12-31)32-13-8-22(32)25(35)33-16-21(40(37,38)20-5-3-4-18(28)14-20)15-23(33)24(34)30-27(17-29)9-10-27/h3-5,14,19,21-23H,2,6-13,15-16H2,1H3,(H,30,34)/t21-,22?,23+/m1/s1
InChIKeyMFCADQFXGIZYHR-CTDXOEGXSA-N
XLogP1.95
TPSA140.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.12
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (CID 71712114) is ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3cccc(Cl)c3)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is MFCADQFXGIZYHR-CTDXOEGXSA-N. The full InChI is InChI=1S/C27H34ClN5O6S/c1-2-39-26(36)31-11-6-19(7-12-31)32-13-8-22(32)25(35)33-16-21(40(37,38)20-5-3-4-18(28)14-20)15-23(33)24(34)30-27(17-29)9-10-27/h3-5,14,19,21-23H,2,6-13,15-16H2,1H3,(H,30,34)/t21-,22?,23+/m1/s1.
What are the key properties of ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 592.12 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S,4R)-4-(3-chlorophenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71712114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).