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

C28H37N5O7S — CID 71712176

IUPACethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3OC)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H37N5O7S/c1-3-40-27(36)31-13-8-19(9-14-31)32-15-10-21(32)26(35)33-17-20(16-22(33)25(34)30-28(18-29)11-12-28)41(37,38)24-7-5-4-6-23(24)39-2/h4-7,19-22H,3,8-17H2,1-2H3,(H,30,34)/t20-,21?,22+/m1/s1
InChIKeyOMXVJFNBPTXGPF-QFMSAKRMSA-N
MW587.70 g/mol
LogP1.31
Rot. Bonds8

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

ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 71712176) has the molecular formula C28H37N5O7S and a molecular weight of 587.70 g/mol. Its IUPAC name is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID71712176
Molecular FormulaC28H37N5O7S
Molecular Weight587.70 g/mol
Exact Mass587.24
IUPAC Nameethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3OC)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C28H37N5O7S/c1-3-40-27(36)31-13-8-19(9-14-31)32-15-10-21(32)26(35)33-17-20(16-22(33)25(34)30-28(18-29)11-12-28)41(37,38)24-7-5-4-6-23(24)39-2/h4-7,19-22H,3,8-17H2,1-2H3,(H,30,34)/t20-,21?,22+/m1/s1
InChIKeyOMXVJFNBPTXGPF-QFMSAKRMSA-N
XLogP1.31
TPSA149.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate (CID 71712176) is ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)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-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3OC)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-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is OMXVJFNBPTXGPF-QFMSAKRMSA-N. The full InChI is InChI=1S/C28H37N5O7S/c1-3-40-27(36)31-13-8-19(9-14-31)32-15-10-21(32)26(35)33-17-20(16-22(33)25(34)30-28(18-29)11-12-28)41(37,38)24-7-5-4-6-23(24)39-2/h4-7,19-22H,3,8-17H2,1-2H3,(H,30,34)/t20-,21?,22+/m1/s1.
What are the key properties of ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 1.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2-methoxyphenyl)sulfonylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71712176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).