[(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate

C22H27N3O5S — CID 134139261

IUPAC[(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate
SMILESC[C@H](CNC(=O)c1cccnc1)OC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H27N3O5S/c1-17(14-24-21(26)19-10-7-12-23-15-19)30-22(27)20-11-5-6-13-25(20)31(28,29)16-18-8-3-2-4-9-18/h2-4,7-10,12,15,17,20H,5-6,11,13-14,16H2,1H3,(H,24,26)/t17-,20+/m1/s1
InChIKeyNNMKHOCCDNRNAJ-XLIONFOSSA-N
MW445.54 g/mol
LogP2.13
Rot. Bonds8

About [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate

[(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate (PubChem CID 134139261) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate
PubChem CID134139261
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name[(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate
SMILESC[C@H](CNC(=O)c1cccnc1)OC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H27N3O5S/c1-17(14-24-21(26)19-10-7-12-23-15-19)30-22(27)20-11-5-6-13-25(20)31(28,29)16-18-8-3-2-4-9-18/h2-4,7-10,12,15,17,20H,5-6,11,13-14,16H2,1H3,(H,24,26)/t17-,20+/m1/s1
InChIKeyNNMKHOCCDNRNAJ-XLIONFOSSA-N
XLogP2.13
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate?
The IUPAC name of [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate (CID 134139261) is [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate is C[C@H](CNC(=O)c1cccnc1)OC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate?
The InChIKey is NNMKHOCCDNRNAJ-XLIONFOSSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-17(14-24-21(26)19-10-7-12-23-15-19)30-22(27)20-11-5-6-13-25(20)31(28,29)16-18-8-3-2-4-9-18/h2-4,7-10,12,15,17,20H,5-6,11,13-14,16H2,1H3,(H,24,26)/t17-,20+/m1/s1.
What are the key properties of [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate?
[(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(pyridine-3-carbonylamino)propan-2-yl] (2S)-1-benzylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 134139261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).