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

C22H23BrClN5O4 — CID 174434891

IUPAC2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NCC(C(=O)O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C22H23BrClN5O4/c23-15-7-14(8-16(24)10-15)18(21(32)33)11-27-19(30)12-28-20(31)13-3-1-4-17(9-13)29-22-25-5-2-6-26-22/h1,3-4,7-10,18H,2,5-6,11-12H2,(H,27,30)(H,28,31)(H,32,33)(H2,25,26,29)
InChIKeyAFKPOBMIWCARIN-UHFFFAOYSA-N
MW536.81 g/mol
LogP2.58
Rot. Bonds8

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

2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 174434891) has the molecular formula C22H23BrClN5O4 and a molecular weight of 536.81 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID174434891
Molecular FormulaC22H23BrClN5O4
Molecular Weight536.81 g/mol
Exact Mass535.06
IUPAC Name2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NCC(C(=O)O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C22H23BrClN5O4/c23-15-7-14(8-16(24)10-15)18(21(32)33)11-27-19(30)12-28-20(31)13-3-1-4-17(9-13)29-22-25-5-2-6-26-22/h1,3-4,7-10,18H,2,5-6,11-12H2,(H,27,30)(H,28,31)(H,32,33)(H2,25,26,29)
InChIKeyAFKPOBMIWCARIN-UHFFFAOYSA-N
XLogP2.58
TPSA131.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.81
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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
3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 22608360
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
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
(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
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;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;3-(3,5-dibromophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid;3-(3,5-dichlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoic acid
CID 160587985
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoate
CID 22608527
(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
3-(3,5-dichlorophenyl)-3-[[2-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 131721694
3-bromo-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 55658814

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 174434891) is 2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NCC(C(=O)O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is AFKPOBMIWCARIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN5O4/c23-15-7-14(8-16(24)10-15)18(21(32)33)11-27-19(30)12-28-20(31)13-3-1-4-17(9-13)29-22-25-5-2-6-26-22/h1,3-4,7-10,18H,2,5-6,11-12H2,(H,27,30)(H,28,31)(H,32,33)(H2,25,26,29).
What are the key properties of 2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 536.81 g/mol, XLogP of 2.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 174434891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).