tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C31H43N5O6S — CID 162442847

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 162442847) has the molecular formula C31H43N5O6S and a molecular weight of 613.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162442847
• Molecular Formula: C31H43N5O6S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](C)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C31H43N5O6S/c1-17(2)24(35-30(41)42-31(4,5)6)29(40)36-14-12-18(3)15-22(36)27(39)33-21(16-19-11-13-32-26(19)38)25(37)28-34-20-9-7-8-10-23(20)43-28/h7-10,17-19,21-22,24H,11-16H2,1-6H3,(H,32,38)(H,33,39)(H,35,41)/t18-,19+,21+,22+,24+/m1/s1
• InChIKey: WHOQFITUBGHMHF-DGJRGIMWSA-N
• XLogP: 3.67
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 162442847) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](C)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WHOQFITUBGHMHF-DGJRGIMWSA-N. The full InChI is InChI=1S/C31H43N5O6S/c1-17(2)24(35-30(41)42-31(4,5)6)29(40)36-14-12-18(3)15-22(36)27(39)33-21(16-19-11-13-32-26(19)38)25(37)28-34-20-9-7-8-10-23(20)43-28/h7-10,17-19,21-22,24H,11-16H2,1-6H3,(H,32,38)(H,33,39)(H,35,41)/t18-,19+,21+,22+,24+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 613.78 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162442847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).