(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

C26H38N4O2S — CID 46883882

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C(C)C)cccc2s1)C1CCCCC1
InChIInChI=1S/C26H38N4O2S/c1-16(2)19-12-8-14-21-23(19)29-25(33-21)20-13-9-15-30(20)26(32)22(18-10-6-5-7-11-18)28-24(31)17(3)27-4/h8,12,14,16-18,20,22,27H,5-7,9-11,13,15H2,1-4H3,(H,28,31)/t17-,20-,22-/m0/s1
InChIKeyJGMOCAAMYAMXOV-XJABCFGWSA-N
MW470.68 g/mol
LogP4.76
Rot. Bonds7

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 46883882) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID46883882
Molecular FormulaC26H38N4O2S
Molecular Weight470.68 g/mol
Exact Mass470.27
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C(C)C)cccc2s1)C1CCCCC1
InChIInChI=1S/C26H38N4O2S/c1-16(2)19-12-8-14-21-23(19)29-25(33-21)20-13-9-15-30(20)26(32)22(18-10-6-5-7-11-18)28-24(31)17(3)27-4/h8,12,14,16-18,20,22,27H,5-7,9-11,13,15H2,1-4H3,(H,28,31)/t17-,20-,22-/m0/s1
InChIKeyJGMOCAAMYAMXOV-XJABCFGWSA-N
XLogP4.76
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 46883882) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C(C)C)cccc2s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is JGMOCAAMYAMXOV-XJABCFGWSA-N. The full InChI is InChI=1S/C26H38N4O2S/c1-16(2)19-12-8-14-21-23(19)29-25(33-21)20-13-9-15-30(20)26(32)22(18-10-6-5-7-11-18)28-24(31)17(3)27-4/h8,12,14,16-18,20,22,27H,5-7,9-11,13,15H2,1-4H3,(H,28,31)/t17-,20-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 470.68 g/mol, XLogP of 4.76, 7 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-oxo-2-[(2S)-2-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 46883882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).