(2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid

C22H17BrCl2N4O5 — CID 70122730

IUPAC(2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1cccc(Br)c1C(=O)N[C@@H](Cc1cnc(=O)[nH]c1NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C22H17BrCl2N4O5/c1-10-4-2-5-12(23)16(10)19(30)27-15(21(32)33)8-11-9-26-22(34)29-18(11)28-20(31)17-13(24)6-3-7-14(17)25/h2-7,9,15H,8H2,1H3,(H,27,30)(H,32,33)(H2,26,28,29,31,34)/t15-/m0/s1
InChIKeyQJFYOGYCUGYFIC-HNNXBMFYSA-N
MW568.21 g/mol
LogP3.83
Rot. Bonds7

About (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid

(2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid (PubChem CID 70122730) has the molecular formula C22H17BrCl2N4O5 and a molecular weight of 568.21 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid
PubChem CID70122730
Molecular FormulaC22H17BrCl2N4O5
Molecular Weight568.21 g/mol
Exact Mass565.98
IUPAC Name(2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1cccc(Br)c1C(=O)N[C@@H](Cc1cnc(=O)[nH]c1NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C22H17BrCl2N4O5/c1-10-4-2-5-12(23)16(10)19(30)27-15(21(32)33)8-11-9-26-22(34)29-18(11)28-20(31)17-13(24)6-3-7-14(17)25/h2-7,9,15H,8H2,1H3,(H,27,30)(H,32,33)(H2,26,28,29,31,34)/t15-/m0/s1
InChIKeyQJFYOGYCUGYFIC-HNNXBMFYSA-N
XLogP3.83
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.21
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid (CID 70122730) is (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid is Cc1cccc(Br)c1C(=O)N[C@@H](Cc1cnc(=O)[nH]c1NC(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid?
The InChIKey is QJFYOGYCUGYFIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H17BrCl2N4O5/c1-10-4-2-5-12(23)16(10)19(30)27-15(21(32)33)8-11-9-26-22(34)29-18(11)28-20(31)17-13(24)6-3-7-14(17)25/h2-7,9,15H,8H2,1H3,(H,27,30)(H,32,33)(H2,26,28,29,31,34)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid?
(2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid has a molecular weight of 568.21 g/mol, XLogP of 3.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-6-methylbenzoyl)amino]-3-[6-[(2,6-dichlorobenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 70122730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).