methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C43H50N6O5S2 — CID 58566213

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58566213) has the molecular formula C43H50N6O5S2 and a molecular weight of 795.04 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 58566213
• Molecular Formula: C43H50N6O5S2
• Molecular Weight: 795.04 g/mol
• Exact Mass: 794.33
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)sc5c4)cc3)cc2s1)C(C)C
• InChI: InChI=1S/C43H50N6O5S2/c1-7-36(50)46-37(24(2)3)41(51)48-20-8-10-32(48)39-44-30-18-16-28(22-34(30)55-39)26-12-14-27(15-13-26)29-17-19-31-35(23-29)56-40(45-31)33-11-9-21-49(33)42(52)38(25(4)5)47-43(53)54-6/h12-19,22-25,32-33,37-38H,7-11,20-21H2,1-6H3,(H,46,50)(H,47,53)/t32-,33-,37-,38-/m0/s1
• InChIKey: AIRWSBVEQDPMSP-XAHXWSECSA-N
• XLogP: 8.50
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.04
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58566213) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CCC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)sc5c4)cc3)cc2s1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is AIRWSBVEQDPMSP-XAHXWSECSA-N. The full InChI is InChI=1S/C43H50N6O5S2/c1-7-36(50)46-37(24(2)3)41(51)48-20-8-10-32(48)39-44-30-18-16-28(22-34(30)55-39)26-12-14-27(15-13-26)29-17-19-31-35(23-29)56-40(45-31)33-11-9-21-49(33)42(52)38(25(4)5)47-43(53)54-6/h12-19,22-25,32-33,37-38H,7-11,20-21H2,1-6H3,(H,46,50)(H,47,53)/t32-,33-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 795.04 g/mol, XLogP of 8.50, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58566213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).