tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate

C28H30Cl2N6O4 — CID 68931653

About tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate

tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate (PubChem CID 68931653) has the molecular formula C28H30Cl2N6O4 and a molecular weight of 585.49 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate
• PubChem CID: 68931653
• Molecular Formula: C28H30Cl2N6O4
• Molecular Weight: 585.49 g/mol
• Exact Mass: 584.17
• IUPAC Name: tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate
• SMILES: CC(C)(C)OC(=O)COC[C@@H](Nc1ncnc2cc(C(=O)N3CCCC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C28H30Cl2N6O4/c1-28(2,3)40-24(37)14-39-13-23(26-33-20-7-6-16(29)10-22(20)34-26)35-25-18-11-19(30)17(12-21(18)31-15-32-25)27(38)36-8-4-5-9-36/h6-7,10-12,15,23H,4-5,8-9,13-14H2,1-3H3,(H,33,34)(H,31,32,35)/t23-/m1/s1
• InChIKey: NBBQLQFIFKHCFD-HSZRJFAPSA-N
• XLogP: 5.56
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate (CID 68931653) is tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate is CC(C)(C)OC(=O)COC[C@@H](Nc1ncnc2cc(C(=O)N3CCCC3)c(Cl)cc12)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate?

The InChIKey is NBBQLQFIFKHCFD-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30Cl2N6O4/c1-28(2,3)40-24(37)14-39-13-23(26-33-20-7-6-16(29)10-22(20)34-26)35-25-18-11-19(30)17(12-21(18)31-15-32-25)27(38)36-8-4-5-9-36/h6-7,10-12,15,23H,4-5,8-9,13-14H2,1-3H3,(H,33,34)(H,31,32,35)/t23-/m1/s1.

What are the key properties of tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate?

tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate has a molecular weight of 585.49 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[6-chloro-7-(pyrrolidine-1-carbonyl)quinazolin-4-yl]amino]ethoxy]acetate is sourced from PubChem (CID 68931653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).