(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C24H34N4O2S — CID 46883881

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C)cccc2s1)C1CCCCC1
InChIInChI=1S/C24H34N4O2S/c1-15-9-7-13-19-20(15)27-23(31-19)18-12-8-14-28(18)24(30)21(17-10-5-4-6-11-17)26-22(29)16(2)25-3/h7,9,13,16-18,21,25H,4-6,8,10-12,14H2,1-3H3,(H,26,29)/t16-,18-,21-/m0/s1
InChIKeyLDSUSZTYDPJIIM-MDKPJZGXSA-N
MW442.63 g/mol
LogP3.94
Rot. Bonds6

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 46883881) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID46883881
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C)cccc2s1)C1CCCCC1
InChIInChI=1S/C24H34N4O2S/c1-15-9-7-13-19-20(15)27-23(31-19)18-12-8-14-28(18)24(30)21(17-10-5-4-6-11-17)26-22(29)16(2)25-3/h7,9,13,16-18,21,25H,4-6,8,10-12,14H2,1-3H3,(H,26,29)/t16-,18-,21-/m0/s1
InChIKeyLDSUSZTYDPJIIM-MDKPJZGXSA-N
XLogP3.94
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 46883881) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C)cccc2s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is LDSUSZTYDPJIIM-MDKPJZGXSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-15-9-7-13-19-20(15)27-23(31-19)18-12-8-14-28(18)24(30)21(17-10-5-4-6-11-17)26-22(29)16(2)25-3/h7,9,13,16-18,21,25H,4-6,8,10-12,14H2,1-3H3,(H,26,29)/t16-,18-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 442.63 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 46883881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).