(3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid

C28H24N6O6 — CID 68884370

IUPAC(3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid
SMILESCc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(NC(=O)Cc3ccc4nc(Nc5ccccn5)oc4c3)cc2)no1
InChIInChI=1S/C28H24N6O6/c1-16-12-22(34-40-16)27(38)31-21(15-26(36)37)18-6-8-19(9-7-18)30-25(35)14-17-5-10-20-23(13-17)39-28(32-20)33-24-4-2-3-11-29-24/h2-13,21H,14-15H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,29,32,33)/t21-/m0/s1
InChIKeyGEFYOWXDLRQXMV-NRFANRHFSA-N
MW540.54 g/mol
LogP4.39
Rot. Bonds10

About (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid

(3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid (PubChem CID 68884370) has the molecular formula C28H24N6O6 and a molecular weight of 540.54 g/mol. Its IUPAC name is (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid
PubChem CID68884370
Molecular FormulaC28H24N6O6
Molecular Weight540.54 g/mol
Exact Mass540.18
IUPAC Name(3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid
SMILESCc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(NC(=O)Cc3ccc4nc(Nc5ccccn5)oc4c3)cc2)no1
InChIInChI=1S/C28H24N6O6/c1-16-12-22(34-40-16)27(38)31-21(15-26(36)37)18-6-8-19(9-7-18)30-25(35)14-17-5-10-20-23(13-17)39-28(32-20)33-24-4-2-3-11-29-24/h2-13,21H,14-15H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,29,32,33)/t21-/m0/s1
InChIKeyGEFYOWXDLRQXMV-NRFANRHFSA-N
XLogP4.39
TPSA172.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

(3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 70131307
3-[6-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-3-pyridinyl]butanoic acid
CID 20636555
3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
CID 20636521
3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 22994297
3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
CID 20636502
2-(2-methyl-1,3-benzoxazol-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110772058
N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 114311175
5-methyl-N-pyridin-2-yl-1,2-oxazole-3-carboxamide
CID 1247385
N-[(1R)-1,2-diphenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 31348831
(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 70101606
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 94675875
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 122317010

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid (CID 68884370) is (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid is Cc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(NC(=O)Cc3ccc4nc(Nc5ccccn5)oc4c3)cc2)no1.
What is the InChIKey of (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid?
The InChIKey is GEFYOWXDLRQXMV-NRFANRHFSA-N. The full InChI is InChI=1S/C28H24N6O6/c1-16-12-22(34-40-16)27(38)31-21(15-26(36)37)18-6-8-19(9-7-18)30-25(35)14-17-5-10-20-23(13-17)39-28(32-20)33-24-4-2-3-11-29-24/h2-13,21H,14-15H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,29,32,33)/t21-/m0/s1.
What are the key properties of (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid?
(3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 540.54 g/mol, XLogP of 4.39, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 68884370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).