(2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

C25H28N4O4S — CID 73349049

IUPAC(2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCCCCc1ccc(C(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)nc1
InChIInChI=1S/C25H28N4O4S/c1-4-5-6-16-7-12-19(26-13-16)22(30)28-18-10-8-17(9-11-18)20-14-27-24(34-20)23(31)29-21(15(2)3)25(32)33/h7-15,21H,4-6H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyAVKOMOBRQKAUFY-NRFANRHFSA-N
MW480.59 g/mol
LogP4.64
Rot. Bonds10

About (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 73349049) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID73349049
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCCCCc1ccc(C(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)nc1
InChIInChI=1S/C25H28N4O4S/c1-4-5-6-16-7-12-19(26-13-16)22(30)28-18-10-8-17(9-11-18)20-14-27-24(34-20)23(31)29-21(15(2)3)25(32)33/h7-15,21H,4-6H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyAVKOMOBRQKAUFY-NRFANRHFSA-N
XLogP4.64
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid (CID 73349049) is (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is CCCCc1ccc(C(=O)Nc2ccc(-c3cnc(C(=O)N[C@H](C(=O)O)C(C)C)s3)cc2)nc1.
What is the InChIKey of (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is AVKOMOBRQKAUFY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-4-5-6-16-7-12-19(26-13-16)22(30)28-18-10-8-17(9-11-18)20-14-27-24(34-20)23(31)29-21(15(2)3)25(32)33/h7-15,21H,4-6H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 480.59 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-[(5-butylpyridine-2-carbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 73349049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).