(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane

C25H31ClFN5O6 — CID 142920756

About (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane

(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane (PubChem CID 142920756) has the molecular formula C25H31ClFN5O6 and a molecular weight of 552.00 g/mol. Its IUPAC name is (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane.

Molecular Properties

• Compound Name: (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane
• PubChem CID: 142920756
• Molecular Formula: C25H31ClFN5O6
• Molecular Weight: 552.00 g/mol
• Exact Mass: 551.19
• IUPAC Name: (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane
• SMILES: CC.Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(F)CN3)c2)c1O
• InChI: InChI=1S/C23H25ClFN5O6.C2H6/c1-11-2-13(24)5-17(21(11)35)18(7-20(33)34)30-19(32)10-26-22(36)12-3-15(6-16(31)4-12)29-23-27-8-14(25)9-28-23;1-2/h2-6,14,18,31,35H,7-10H2,1H3,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29);1-2H3/t18-;/m1./s1
• InChIKey: VMZKHYMKBNLHAS-GMUIIQOCSA-N
• XLogP: 2.86
• TPSA: 172.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.00
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane?

The IUPAC name of (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane (CID 142920756) is (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane.

What is the SMILES notation for (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane?

The canonical SMILES for (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane is CC.Cc1cc(Cl)cc([C@@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(F)CN3)c2)c1O.

What is the InChIKey of (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane?

The InChIKey is VMZKHYMKBNLHAS-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H25ClFN5O6.C2H6/c1-11-2-13(24)5-17(21(11)35)18(7-20(33)34)30-19(32)10-26-22(36)12-3-15(6-16(31)4-12)29-23-27-8-14(25)9-28-23;1-2/h2-6,14,18,31,35H,7-10H2,1H3,(H,26,36)(H,30,32)(H,33,34)(H2,27,28,29);1-2H3/t18-;/m1./s1.

What are the key properties of (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane?

(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane has a molecular weight of 552.00 g/mol, XLogP of 2.86, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane is sourced from PubChem (CID 142920756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).