(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

C23H23ClF3N5O7 — CID 130177149

IUPAC(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N5O7/c24-13-1-11(4-17(5-13)39-23(25,26)27)18(7-20(36)37)32-19(35)10-28-21(38)12-2-14(6-15(33)3-12)31-22-29-8-16(34)9-30-22/h1-6,16,18,33-34H,7-10H2,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t18-/m0/s1
InChIKeyBQYBIJDRTDZCAJ-SFHVURJKSA-N
MW573.91 g/mol
LogP1.74
Rot. Bonds9

About (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid

(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 130177149) has the molecular formula C23H23ClF3N5O7 and a molecular weight of 573.91 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID130177149
Molecular FormulaC23H23ClF3N5O7
Molecular Weight573.91 g/mol
Exact Mass573.12
IUPAC Name(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(OC(F)(F)F)c1
InChIInChI=1S/C23H23ClF3N5O7/c24-13-1-11(4-17(5-13)39-23(25,26)27)18(7-20(36)37)32-19(35)10-28-21(38)12-2-14(6-15(33)3-12)31-22-29-8-16(34)9-30-22/h1-6,16,18,33-34H,7-10H2,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t18-/m0/s1
InChIKeyBQYBIJDRTDZCAJ-SFHVURJKSA-N
XLogP1.74
TPSA181.61 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[3-chloro-5-(difluoromethyl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198068
(3S)-3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198063
(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 72950693
(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid
CID 86709949
4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
CID 59897800
3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 142014769
(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-3-[[2-[[5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carbonyl]amino]acetyl]amino]propanoic acid
CID 72948964
(3S)-3-(5-bromo-2-hydroxy-3-iodophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 59046482
(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
(3R)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoic acid
CID 142920758
(3S)-3-[[2-[[3-amino-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-(5-chloro-2-hydroxy-3-iodophenyl)propanoic acid
CID 10009195
N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide
CID 54363659

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid (CID 130177149) is (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(OC(F)(F)F)c1.
What is the InChIKey of (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is BQYBIJDRTDZCAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23ClF3N5O7/c24-13-1-11(4-17(5-13)39-23(25,26)27)18(7-20(36)37)32-19(35)10-28-21(38)12-2-14(6-15(33)3-12)31-22-29-8-16(34)9-30-22/h1-6,16,18,33-34H,7-10H2,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t18-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid?
(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 573.91 g/mol, XLogP of 1.74, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 130177149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).