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

C28H34ClN3O7 — CID 159170487

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

(3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid (PubChem CID 159170487) has the molecular formula C28H34ClN3O7 and a molecular weight of 560.05 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid
• PubChem CID: 159170487
• Molecular Formula: C28H34ClN3O7
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.21
• IUPAC Name: (3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid
• SMILES: CC(C)(CO)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)c1
• InChI: InChI=1S/C28H34ClN3O7/c1-28(2,15-33)20-6-17(7-21(29)11-20)18(10-26(37)38)8-23(35)12-32-27(39)19-3-16(4-22(34)9-19)5-25-30-13-24(36)14-31-25/h3-4,6-7,9,11,18,24,33-34,36H,5,8,10,12-15H2,1-2H3,(H,30,31)(H,32,39)(H,37,38)/t18-/m0/s1
• InChIKey: KLPXDHPMEFROOR-SFHVURJKSA-N
• XLogP: 2.17
• TPSA: 168.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid (CID 159170487) is (3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid.

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

The canonical SMILES for (3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid is CC(C)(CO)c1cc(Cl)cc([C@H](CC(=O)O)CC(=O)CNC(=O)c2cc(O)cc(CC3=NCC(O)CN3)c2)c1.

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

The InChIKey is KLPXDHPMEFROOR-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34ClN3O7/c1-28(2,15-33)20-6-17(7-21(29)11-20)18(10-26(37)38)8-23(35)12-32-27(39)19-3-16(4-22(34)9-19)5-25-30-13-24(36)14-31-25/h3-4,6-7,9,11,18,24,33-34,36H,5,8,10,12-15H2,1-2H3,(H,30,31)(H,32,39)(H,37,38)/t18-/m0/s1.

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

(3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid has a molecular weight of 560.05 g/mol, XLogP of 2.17, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-chloro-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)methyl]benzoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 159170487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).