(2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid

C24H26BrN5O4S — CID 87958337

IUPAC(2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(CCCOc1ccc(C[C@H](Nc2nc3cccc(Br)c3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H26BrN5O4S/c25-17-4-1-5-18-21(17)35-24(28-18)29-19(22(32)33)14-15-7-9-16(10-8-15)34-13-2-6-20(31)30-23-26-11-3-12-27-23/h1,4-5,7-10,19H,2-3,6,11-14H2,(H,28,29)(H,32,33)(H2,26,27,30,31)/t19-/m0/s1
InChIKeyFREKXYHNOBYZHZ-IBGZPJMESA-N
MW560.47 g/mol
LogP3.79
Rot. Bonds10

About (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid

(2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid (PubChem CID 87958337) has the molecular formula C24H26BrN5O4S and a molecular weight of 560.47 g/mol. Its IUPAC name is (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
PubChem CID87958337
Molecular FormulaC24H26BrN5O4S
Molecular Weight560.47 g/mol
Exact Mass559.09
IUPAC Name(2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid
SMILESO=C(CCCOc1ccc(C[C@H](Nc2nc3cccc(Br)c3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H26BrN5O4S/c25-17-4-1-5-18-21(17)35-24(28-18)29-19(22(32)33)14-15-7-9-16(10-8-15)34-13-2-6-20(31)30-23-26-11-3-12-27-23/h1,4-5,7-10,19H,2-3,6,11-14H2,(H,28,29)(H,32,33)(H2,26,27,30,31)/t19-/m0/s1
InChIKeyFREKXYHNOBYZHZ-IBGZPJMESA-N
XLogP3.79
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid (CID 87958337) is (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid is O=C(CCCOc1ccc(C[C@H](Nc2nc3cccc(Br)c3s2)C(=O)O)cc1)NC1=NCCCN1.
What is the InChIKey of (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
The InChIKey is FREKXYHNOBYZHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26BrN5O4S/c25-17-4-1-5-18-21(17)35-24(28-18)29-19(22(32)33)14-15-7-9-16(10-8-15)34-13-2-6-20(31)30-23-26-11-3-12-27-23/h1,4-5,7-10,19H,2-3,6,11-14H2,(H,28,29)(H,32,33)(H2,26,27,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid?
(2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid has a molecular weight of 560.47 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 87958337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).