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

C30H38N4O2S — CID 46883883

IUPAC(2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(Cc3ccccc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C30H38N4O2S/c1-20(31-2)28(35)32-27(22-13-7-4-8-14-22)30(36)34-18-10-16-24(34)29-33-26-23(15-9-17-25(26)37-29)19-21-11-5-3-6-12-21/h3,5-6,9,11-12,15,17,20,22,24,27,31H,4,7-8,10,13-14,16,18-19H2,1-2H3,(H,32,35)/t20-,24-,27-/m0/s1
InChIKeyYVVYRJPRGCJJLO-PPNCUWOSSA-N
MW518.73 g/mol
LogP5.22
Rot. Bonds8

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

(2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 46883883) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID46883883
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(Cc3ccccc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C30H38N4O2S/c1-20(31-2)28(35)32-27(22-13-7-4-8-14-22)30(36)34-18-10-16-24(34)29-33-26-23(15-9-17-25(26)37-29)19-21-11-5-3-6-12-21/h3,5-6,9,11-12,15,17,20,22,24,27,31H,4,7-8,10,13-14,16,18-19H2,1-2H3,(H,32,35)/t20-,24-,27-/m0/s1
InChIKeyYVVYRJPRGCJJLO-PPNCUWOSSA-N
XLogP5.22
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 46883883) is (2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(Cc3ccccc3)cccc2s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is YVVYRJPRGCJJLO-PPNCUWOSSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-20(31-2)28(35)32-27(22-13-7-4-8-14-22)30(36)34-18-10-16-24(34)29-33-26-23(15-9-17-25(26)37-29)19-21-11-5-3-6-12-21/h3,5-6,9,11-12,15,17,20,22,24,27,31H,4,7-8,10,13-14,16,18-19H2,1-2H3,(H,32,35)/t20-,24-,27-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 518.73 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 46883883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).