methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C20H28N4O3S — CID 123153695

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123153695) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 123153695
• Molecular Formula: C20H28N4O3S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.19
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1nc2ccc(C)cc2s1)C(C)C
• InChI: InChI=1S/C20H28N4O3S/c1-12(2)17(23-20(26)27-4)18(25)24-9-5-6-14(24)11-21-19-22-15-8-7-13(3)10-16(15)28-19/h7-8,10,12,14,17H,5-6,9,11H2,1-4H3,(H,21,22)(H,23,26)/t14-,17-/m0/s1
• InChIKey: UNZAFPOKBJDAJK-YOEHRIQHSA-N
• XLogP: 3.39
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123153695) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1nc2ccc(C)cc2s1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is UNZAFPOKBJDAJK-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-12(2)17(23-20(26)27-4)18(25)24-9-5-6-14(24)11-21-19-22-15-8-7-13(3)10-16(15)28-19/h7-8,10,12,14,17H,5-6,9,11H2,1-4H3,(H,21,22)(H,23,26)/t14-,17-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 404.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123153695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).