methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate

C43H49N7O6S4 — CID 22971205

About methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate

methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate (PubChem CID 22971205) has the molecular formula C43H49N7O6S4 and a molecular weight of 888.18 g/mol. Its IUPAC name is methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate
• PubChem CID: 22971205
• Molecular Formula: C43H49N7O6S4
• Molecular Weight: 888.18 g/mol
• Exact Mass: 887.26
• IUPAC Name: methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate
• SMILES: COC(=O)CN(Cc1ccc(CC(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1)Cc1ccc(CC(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1
• InChI: InChI=1S/C43H49N7O6S4/c1-42(2,3)31-18-44-35(55-31)25-57-38-20-46-40(59-38)48-33(51)16-27-8-12-29(13-9-27)22-50(24-37(53)54-7)23-30-14-10-28(11-15-30)17-34(52)49-41-47-21-39(60-41)58-26-36-45-19-32(56-36)43(4,5)6/h8-15,18-21H,16-17,22-26H2,1-7H3,(H,46,48,51)(H,47,49,52)
• InChIKey: UGHQRXHPMNAEFQ-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 165.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.18
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate?

The IUPAC name of methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate (CID 22971205) is methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate.

What is the SMILES notation for methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate?

The canonical SMILES for methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate is COC(=O)CN(Cc1ccc(CC(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1)Cc1ccc(CC(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1.

What is the InChIKey of methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate?

The InChIKey is UGHQRXHPMNAEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N7O6S4/c1-42(2,3)31-18-44-35(55-31)25-57-38-20-46-40(59-38)48-33(51)16-27-8-12-29(13-9-27)22-50(24-37(53)54-7)23-30-14-10-28(11-15-30)17-34(52)49-41-47-21-39(60-41)58-26-36-45-19-32(56-36)43(4,5)6/h8-15,18-21H,16-17,22-26H2,1-7H3,(H,46,48,51)(H,47,49,52).

What are the key properties of methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate?

methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate has a molecular weight of 888.18 g/mol, XLogP of 9.29, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[bis[[4-[2-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 22971205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).