methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate

C28H36BrN3O6 — CID 159966899

About methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate

methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate (PubChem CID 159966899) has the molecular formula C28H36BrN3O6 and a molecular weight of 590.52 g/mol. Its IUPAC name is methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate
• PubChem CID: 159966899
• Molecular Formula: C28H36BrN3O6
• Molecular Weight: 590.52 g/mol
• Exact Mass: 589.18
• IUPAC Name: methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate
• SMILES: COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cccc(Br)c1
• InChI: InChI=1S/C28H36BrN3O6/c1-19-11-12-30-24(14-19)32(27(36)38-28(2,3)4)13-7-10-25(34)31-18-23(33)16-21(17-26(35)37-5)20-8-6-9-22(29)15-20/h6,8-9,11-12,14-15,21H,7,10,13,16-18H2,1-5H3,(H,31,34)/t21-/m0/s1
• InChIKey: ZPDKPFOCZNAURM-NRFANRHFSA-N
• XLogP: 5.10
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.52
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate?

The IUPAC name of methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate (CID 159966899) is methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate.

What is the SMILES notation for methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate?

The canonical SMILES for methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate is COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1cccc(Br)c1.

What is the InChIKey of methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate?

The InChIKey is ZPDKPFOCZNAURM-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36BrN3O6/c1-19-11-12-30-24(14-19)32(27(36)38-28(2,3)4)13-7-10-25(34)31-18-23(33)16-21(17-26(35)37-5)20-8-6-9-22(29)15-20/h6,8-9,11-12,14-15,21H,7,10,13,16-18H2,1-5H3,(H,31,34)/t21-/m0/s1.

What are the key properties of methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate?

methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate has a molecular weight of 590.52 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate is sourced from PubChem (CID 159966899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).