methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate

C33H36BrFN4O13 — CID 10843024

About methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate

methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate (PubChem CID 10843024) has the molecular formula C33H36BrFN4O13 and a molecular weight of 795.57 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate
• PubChem CID: 10843024
• Molecular Formula: C33H36BrFN4O13
• Molecular Weight: 795.57 g/mol
• Exact Mass: 794.14
• IUPAC Name: methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(O)c(OC)c(O)c1)c1ccc(OC)c(Br)c1)[C@H](O)c1ccc(F)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H36BrFN4O13/c1-33(2,3)52-32(46)38-25(17-13-21(40)28(50-5)22(41)14-17)30(44)36-24(15-8-10-23(49-4)18(34)11-15)29(43)37-26(31(45)51-6)27(42)16-7-9-19(35)20(12-16)39(47)48/h7-14,24-27,40-42H,1-6H3,(H,36,44)(H,37,43)(H,38,46)/t24-,25-,26+,27-/m1/s1
• InChIKey: RNHRBXHRUKJOFA-JVYGEBFASA-N
• XLogP: 3.74
• TPSA: 245.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate?

The IUPAC name of methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate (CID 10843024) is methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate.

What is the SMILES notation for methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate?

The canonical SMILES for methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate is COC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1cc(O)c(OC)c(O)c1)c1ccc(OC)c(Br)c1)[C@H](O)c1ccc(F)c([N+](=O)[O-])c1.

What is the InChIKey of methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate?

The InChIKey is RNHRBXHRUKJOFA-JVYGEBFASA-N. The full InChI is InChI=1S/C33H36BrFN4O13/c1-33(2,3)52-32(46)38-25(17-13-21(40)28(50-5)22(41)14-17)30(44)36-24(15-8-10-23(49-4)18(34)11-15)29(43)37-26(31(45)51-6)27(42)16-7-9-19(35)20(12-16)39(47)48/h7-14,24-27,40-42H,1-6H3,(H,36,44)(H,37,43)(H,38,46)/t24-,25-,26+,27-/m1/s1.

What are the key properties of methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate?

methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate has a molecular weight of 795.57 g/mol, XLogP of 3.74, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-2-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-[[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 10843024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).