ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

C28H37N5O6S — CID 71712115

IUPACethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H37N5O6S/c1-3-39-27(36)31-13-8-20(9-14-31)32-15-10-23(32)26(35)33-17-22(40(37,38)21-6-4-19(2)5-7-21)16-24(33)25(34)30-28(18-29)11-12-28/h4-7,20,22-24H,3,8-17H2,1-2H3,(H,30,34)/t22-,23?,24+/m1/s1
InChIKeyCOFQQXOWFHCKDJ-BGTNVORWSA-N
MW571.70 g/mol
LogP1.61
Rot. Bonds7

About ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate

ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 71712115) has the molecular formula C28H37N5O6S and a molecular weight of 571.70 g/mol. Its IUPAC name is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID71712115
Molecular FormulaC28H37N5O6S
Molecular Weight571.70 g/mol
Exact Mass571.25
IUPAC Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H37N5O6S/c1-3-39-27(36)31-13-8-20(9-14-31)32-15-10-23(32)26(35)33-17-22(40(37,38)21-6-4-19(2)5-7-21)16-24(33)25(34)30-28(18-29)11-12-28/h4-7,20,22-24H,3,8-17H2,1-2H3,(H,30,34)/t22-,23?,24+/m1/s1
InChIKeyCOFQQXOWFHCKDJ-BGTNVORWSA-N
XLogP1.61
TPSA140.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (CID 71712115) is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccc(C)cc3)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is COFQQXOWFHCKDJ-BGTNVORWSA-N. The full InChI is InChI=1S/C28H37N5O6S/c1-3-39-27(36)31-13-8-20(9-14-31)32-15-10-23(32)26(35)33-17-22(40(37,38)21-6-4-19(2)5-7-21)16-24(33)25(34)30-28(18-29)11-12-28/h4-7,20,22-24H,3,8-17H2,1-2H3,(H,30,34)/t22-,23?,24+/m1/s1.
What are the key properties of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 1.61, 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)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(4-methylphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71712115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).