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

C28H35N5O2S — CID 46883921

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-3-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(-c3cccnc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C28H35N5O2S/c1-18(29-2)26(34)31-24(19-9-4-3-5-10-19)28(35)33-16-8-13-22(33)27-32-25-21(12-6-14-23(25)36-27)20-11-7-15-30-17-20/h6-7,11-12,14-15,17-19,22,24,29H,3-5,8-10,13,16H2,1-2H3,(H,31,34)/t18-,22-,24-/m0/s1
InChIKeyUAWQNILLPUUPES-OEOAZWSVSA-N
MW505.69 g/mol
LogP4.69
Rot. Bonds7

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-3-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-3-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (PubChem CID 46883921) 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-3-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-3-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
PubChem CID46883921
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-3-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(-c3cccnc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C28H35N5O2S/c1-18(29-2)26(34)31-24(19-9-4-3-5-10-19)28(35)33-16-8-13-22(33)27-32-25-21(12-6-14-23(25)36-27)20-11-7-15-30-17-20/h6-7,11-12,14-15,17-19,22,24,29H,3-5,8-10,13,16H2,1-2H3,(H,31,34)/t18-,22-,24-/m0/s1
InChIKeyUAWQNILLPUUPES-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-3-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-3-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-3-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide (CID 46883921) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-3-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-3-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-3-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(-c3cccnc3)cccc2s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-pyridin-3-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide?
The InChIKey is UAWQNILLPUUPES-OEOAZWSVSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-18(29-2)26(34)31-24(19-9-4-3-5-10-19)28(35)33-16-8-13-22(33)27-32-25-21(12-6-14-23(25)36-27)20-11-7-15-30-17-20/h6-7,11-12,14-15,17-19,22,24,29H,3-5,8-10,13,16H2,1-2H3,(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-3-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-3-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-3-yl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 46883921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).