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

C28H35N5O2S — CID 46883922

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-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(-c3ccncc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C28H35N5O2S/c1-18(29-2)26(34)31-24(20-8-4-3-5-9-20)28(35)33-17-7-11-22(33)27-32-25-21(10-6-12-23(25)36-27)19-13-15-30-16-14-19/h6,10,12-16,18,20,22,24,29H,3-5,7-9,11,17H2,1-2H3,(H,31,34)/t18-,22-,24-/m0/s1
InChIKeyWQFARPRDXJNKOW-OEOAZWSVSA-N
MW505.69 g/mol
LogP4.69
Rot. Bonds7

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

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 46883922) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-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-pyridin-4-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID46883922
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-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(-c3ccncc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C28H35N5O2S/c1-18(29-2)26(34)31-24(20-8-4-3-5-9-20)28(35)33-17-7-11-22(33)27-32-25-21(10-6-12-23(25)36-27)19-13-15-30-16-14-19/h6,10,12-16,18,20,22,24,29H,3-5,7-9,11,17H2,1-2H3,(H,31,34)/t18-,22-,24-/m0/s1
InChIKeyWQFARPRDXJNKOW-OEOAZWSVSA-N
XLogP4.69
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-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-pyridin-4-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-pyridin-4-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 46883922) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-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-pyridin-4-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-pyridin-4-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(-c3ccncc3)cccc2s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is WQFARPRDXJNKOW-OEOAZWSVSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-18(29-2)26(34)31-24(20-8-4-3-5-9-20)28(35)33-17-7-11-22(33)27-32-25-21(10-6-12-23(25)36-27)19-13-15-30-16-14-19/h6,10,12-16,18,20,22,24,29H,3-5,7-9,11,17H2,1-2H3,(H,31,34)/t18-,22-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide has a molecular weight of 505.69 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-4-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 46883922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).