tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C31H35N7O2S — CID 130414924

About tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 130414924) has the molecular formula C31H35N7O2S and a molecular weight of 569.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 130414924
• Molecular Formula: C31H35N7O2S
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.26
• IUPAC Name: tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Sc2ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc2N3)[nH]1
• InChI: InChI=1S/C31H35N7O2S/c1-31(2,3)40-30(39)38-13-5-7-25(38)29-34-17-24(37-29)19-8-10-20-27(15-19)41-26-11-9-18(14-22(26)35-20)23-16-33-28(36-23)21-6-4-12-32-21/h8-11,14-17,21,25,32,35H,4-7,12-13H2,1-3H3,(H,33,36)(H,34,37)/t21-,25-/m0/s1
• InChIKey: ITHOUBYWMSTGLZ-OFVILXPXSA-N
• XLogP: 7.17
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 130414924) is tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Sc2ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc2N3)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is ITHOUBYWMSTGLZ-OFVILXPXSA-N. The full InChI is InChI=1S/C31H35N7O2S/c1-31(2,3)40-30(39)38-13-5-7-25(38)29-34-17-24(37-29)19-8-10-20-27(15-19)41-26-11-9-18(14-22(26)35-20)23-16-33-28(36-23)21-6-4-12-32-21/h8-11,14-17,21,25,32,35H,4-7,12-13H2,1-3H3,(H,33,36)(H,34,37)/t21-,25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 569.74 g/mol, XLogP of 7.17, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[8-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-10H-phenothiazin-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130414924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).