tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate

C33H50BrClN4O7Si — CID 171613400

About tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate (PubChem CID 171613400) has the molecular formula C33H50BrClN4O7Si and a molecular weight of 758.23 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate
• PubChem CID: 171613400
• Molecular Formula: C33H50BrClN4O7Si
• Molecular Weight: 758.23 g/mol
• Exact Mass: 756.23
• IUPAC Name: tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCO[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)CCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1
• InChI: InChI=1S/C33H50BrClN4O7Si/c1-32(2,3)45-31(42)38-14-16-43-26(20-38)29(46-47(7,8)33(4,5)6)30(41)36-18-21(40)12-13-22-24(35)17-25-23(28(22)34)19-37-39(25)27-11-9-10-15-44-27/h17,19,26-27,29H,9-16,18,20H2,1-8H3,(H,36,41)/t26-,27?,29+/m1/s1
• InChIKey: FNYPXDPNWDDOCO-BASRVRKUSA-N
• XLogP: 6.80
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.23
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate (CID 171613400) is tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)CCc2c(Cl)cc3c(cnn3C3CCCCO3)c2Br)C1.

What is the InChIKey of tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate?

The InChIKey is FNYPXDPNWDDOCO-BASRVRKUSA-N. The full InChI is InChI=1S/C33H50BrClN4O7Si/c1-32(2,3)45-31(42)38-14-16-43-26(20-38)29(46-47(7,8)33(4,5)6)30(41)36-18-21(40)12-13-22-24(35)17-25-23(28(22)34)19-37-39(25)27-11-9-10-15-44-27/h17,19,26-27,29H,9-16,18,20H2,1-8H3,(H,36,41)/t26-,27?,29+/m1/s1.

What are the key properties of tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate?

tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate has a molecular weight of 758.23 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[(1S)-2-[[4-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]-2-oxobutyl]amino]-1-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]morpholine-4-carboxylate is sourced from PubChem (CID 171613400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).