(3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid

C27H30BrN5O6 — CID 159824191

About (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid

(3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid (PubChem CID 159824191) has the molecular formula C27H30BrN5O6 and a molecular weight of 600.47 g/mol. Its IUPAC name is (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid
• PubChem CID: 159824191
• Molecular Formula: C27H30BrN5O6
• Molecular Weight: 600.47 g/mol
• Exact Mass: 599.14
• IUPAC Name: (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid
• SMILES: CC(C)(C#N)c1cc(Br)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
• InChI: InChI=1S/C27H30BrN5O6/c1-27(2,14-29)18-3-15(4-19(28)9-18)16(8-24(37)38)6-22(35)11-30-25(39)17-5-20(10-21(34)7-17)33-26-31-12-23(36)13-32-26/h3-5,7,9-10,16,23,34,36H,6,8,11-13H2,1-2H3,(H,30,39)(H,37,38)(H2,31,32,33)/t16-/m0/s1
• InChIKey: NMPSTQZZENPPJL-INIZCTEOSA-N
• XLogP: 2.64
• TPSA: 184.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid?

The IUPAC name of (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid (CID 159824191) is (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid.

What is the SMILES notation for (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid?

The canonical SMILES for (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid is CC(C)(C#N)c1cc(Br)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1.

What is the InChIKey of (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid?

The InChIKey is NMPSTQZZENPPJL-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30BrN5O6/c1-27(2,14-29)18-3-15(4-19(28)9-18)16(8-24(37)38)6-22(35)11-30-25(39)17-5-20(10-21(34)7-17)33-26-31-12-23(36)13-32-26/h3-5,7,9-10,16,23,34,36H,6,8,11-13H2,1-2H3,(H,30,39)(H,37,38)(H2,31,32,33)/t16-/m0/s1.

What are the key properties of (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid?

(3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid has a molecular weight of 600.47 g/mol, XLogP of 2.64, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-bromo-5-(2-cyanopropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 159824191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).