2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate

C44H60Br2Cl2N6O9 — CID 163874099

About 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate

2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate (PubChem CID 163874099) has the molecular formula C44H60Br2Cl2N6O9 and a molecular weight of 1047.71 g/mol. Its IUPAC name is 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 163874099
• Molecular Formula: C44H60Br2Cl2N6O9
• Molecular Weight: 1047.71 g/mol
• Exact Mass: 1044.22
• IUPAC Name: 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CN2C(=O)C(CN3CCCC3)Oc3cc(Br)c(Cl)cc32)C1.CC(C)(C)OC(=O)N1CC(CNc2cc(Cl)c(Br)cc2OC(CN2CCCC2)C(=O)O)C1
• InChI: InChI=1S/C22H31BrClN3O5.C22H29BrClN3O4/c1-22(2,3)32-21(30)27-11-14(12-27)10-25-17-9-16(24)15(23)8-18(17)31-19(20(28)29)13-26-6-4-5-7-26;1-22(2,3)31-21(29)26-10-14(11-26)12-27-17-9-16(24)15(23)8-18(17)30-19(20(27)28)13-25-6-4-5-7-25/h8-9,14,19,25H,4-7,10-13H2,1-3H3,(H,28,29);8-9,14,19H,4-7,10-13H2,1-3H3
• InChIKey: PNIOMYRLIQRTFG-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 153.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.71
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate (CID 163874099) is 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2C(=O)C(CN3CCCC3)Oc3cc(Br)c(Cl)cc32)C1.CC(C)(C)OC(=O)N1CC(CNc2cc(Cl)c(Br)cc2OC(CN2CCCC2)C(=O)O)C1.

What is the InChIKey of 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?

The InChIKey is PNIOMYRLIQRTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrClN3O5.C22H29BrClN3O4/c1-22(2,3)32-21(30)27-11-14(12-27)10-25-17-9-16(24)15(23)8-18(17)31-19(20(28)29)13-26-6-4-5-7-26;1-22(2,3)31-21(29)26-10-14(11-26)12-27-17-9-16(24)15(23)8-18(17)30-19(20(27)28)13-25-6-4-5-7-25/h8-9,14,19,25H,4-7,10-13H2,1-3H3,(H,28,29);8-9,14,19H,4-7,10-13H2,1-3H3.

What are the key properties of 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?

2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate has a molecular weight of 1047.71 g/mol, XLogP of 8.47, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]phenoxy]-3-pyrrolidin-1-ylpropanoic acid;tert-butyl 3-[[7-bromo-6-chloro-3-oxo-2-(pyrrolidin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 163874099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).