(3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid

C22H23BrClFN6O5 — CID 10031245

About (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid

(3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid (PubChem CID 10031245) has the molecular formula C22H23BrClFN6O5 and a molecular weight of 585.82 g/mol. Its IUPAC name is (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid
• PubChem CID: 10031245
• Molecular Formula: C22H23BrClFN6O5
• Molecular Weight: 585.82 g/mol
• Exact Mass: 584.06
• IUPAC Name: (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid
• SMILES: Nc1cc(NC2=NCC(F)CN2)cc(C(=O)NCC(=O)N[C@@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1
• InChI: InChI=1S/C22H23BrClFN6O5/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)31-18(32)9-27-21(36)10-1-13(26)5-14(2-10)30-22-28-7-12(25)8-29-22/h1-5,12,17,35H,6-9,26H2,(H,27,36)(H,31,32)(H,33,34)(H2,28,29,30)/t17-/m0/s1
• InChIKey: VVBLGIYMOTVSBM-KRWDZBQOSA-N
• XLogP: 2.16
• TPSA: 178.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.82
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid (CID 10031245) is (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid is Nc1cc(NC2=NCC(F)CN2)cc(C(=O)NCC(=O)N[C@@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1.

What is the InChIKey of (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid?

The InChIKey is VVBLGIYMOTVSBM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23BrClFN6O5/c23-16-4-11(24)3-15(20(16)35)17(6-19(33)34)31-18(32)9-27-21(36)10-1-13(26)5-14(2-10)30-22-28-7-12(25)8-29-22/h1-5,12,17,35H,6-9,26H2,(H,27,36)(H,31,32)(H,33,34)(H2,28,29,30)/t17-/m0/s1.

What are the key properties of (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid?

(3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid has a molecular weight of 585.82 g/mol, XLogP of 2.16, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[3-amino-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(3-bromo-5-chloro-2-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 10031245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).