[(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate

C23H31N3O5S — CID 67587352

IUPAC[(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate
SMILESCS(=O)(=O)CCC(NC(=O)CNCc1cccc2ccccc12)C(=O)OC[C@@H]1CCCN1
InChIInChI=1S/C23H31N3O5S/c1-32(29,30)13-11-21(23(28)31-16-19-9-5-12-25-19)26-22(27)15-24-14-18-8-4-7-17-6-2-3-10-20(17)18/h2-4,6-8,10,19,21,24-25H,5,9,11-16H2,1H3,(H,26,27)/t19-,21?/m0/s1
InChIKeyIDMQDLITHWFGOO-ZQRQZVKFSA-N
MW461.58 g/mol
LogP1.14
Rot. Bonds11

About [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate

[(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate (PubChem CID 67587352) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate.

Molecular Properties

Compound Name[(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate
PubChem CID67587352
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name[(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate
SMILESCS(=O)(=O)CCC(NC(=O)CNCc1cccc2ccccc12)C(=O)OC[C@@H]1CCCN1
InChIInChI=1S/C23H31N3O5S/c1-32(29,30)13-11-21(23(28)31-16-19-9-5-12-25-19)26-22(27)15-24-14-18-8-4-7-17-6-2-3-10-20(17)18/h2-4,6-8,10,19,21,24-25H,5,9,11-16H2,1H3,(H,26,27)/t19-,21?/m0/s1
InChIKeyIDMQDLITHWFGOO-ZQRQZVKFSA-N
XLogP1.14
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate?
The IUPAC name of [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate (CID 67587352) is [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate.
What is the SMILES notation for [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate?
The canonical SMILES for [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate is CS(=O)(=O)CCC(NC(=O)CNCc1cccc2ccccc12)C(=O)OC[C@@H]1CCCN1.
What is the InChIKey of [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate?
The InChIKey is IDMQDLITHWFGOO-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-32(29,30)13-11-21(23(28)31-16-19-9-5-12-25-19)26-22(27)15-24-14-18-8-4-7-17-6-2-3-10-20(17)18/h2-4,6-8,10,19,21,24-25H,5,9,11-16H2,1H3,(H,26,27)/t19-,21?/m0/s1.
What are the key properties of [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate?
[(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate has a molecular weight of 461.58 g/mol, XLogP of 1.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate is sourced from PubChem (CID 67587352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).