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

C22H23BrClN5O5 — CID 70203141

IUPAC3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NC(Cc1cc(Cl)cc(Br)c1O)C(=O)O
InChIInChI=1S/C22H23BrClN5O5/c23-16-10-14(24)7-13(19(16)31)9-17(21(33)34)29-18(30)11-27-20(32)12-3-1-4-15(8-12)28-22-25-5-2-6-26-22/h1,3-4,7-8,10,17,31H,2,5-6,9,11H2,(H,27,32)(H,29,30)(H,33,34)(H2,25,26,28)
InChIKeyDKVGKCGJQQHMKH-UHFFFAOYSA-N
MW552.81 g/mol
LogP2.11
Rot. Bonds8

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

3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 70203141) has the molecular formula C22H23BrClN5O5 and a molecular weight of 552.81 g/mol. Its IUPAC name is 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID70203141
Molecular FormulaC22H23BrClN5O5
Molecular Weight552.81 g/mol
Exact Mass551.06
IUPAC Name3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NC(Cc1cc(Cl)cc(Br)c1O)C(=O)O
InChIInChI=1S/C22H23BrClN5O5/c23-16-10-14(24)7-13(19(16)31)9-17(21(33)34)29-18(30)11-27-20(32)12-3-1-4-15(8-12)28-22-25-5-2-6-26-22/h1,3-4,7-8,10,17,31H,2,5-6,9,11H2,(H,27,32)(H,29,30)(H,33,34)(H2,25,26,28)
InChIKeyDKVGKCGJQQHMKH-UHFFFAOYSA-N
XLogP2.11
TPSA152.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 174434893
2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 174434891
3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 22608360
3-[3,5-dibromo-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]phenyl]propanoic acid
CID 70059541
2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetic acid
CID 21306708
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
(3S)-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 72948600
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 67555347
3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 59984139
(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-hydroxy-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 142920686
3-(3-bromo-2-hydroxy-5-iodophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745286
N-[2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylamino]-2-oxoethyl]-5-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 142920747

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 70203141) is 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NC(Cc1cc(Cl)cc(Br)c1O)C(=O)O.
What is the InChIKey of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is DKVGKCGJQQHMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN5O5/c23-16-10-14(24)7-13(19(16)31)9-17(21(33)34)29-18(30)11-27-20(32)12-3-1-4-15(8-12)28-22-25-5-2-6-26-22/h1,3-4,7-8,10,17,31H,2,5-6,9,11H2,(H,27,32)(H,29,30)(H,33,34)(H2,25,26,28).
What are the key properties of 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 552.81 g/mol, XLogP of 2.11, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 70203141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).