(2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C25H33N5O6S — CID 10649923

IUPAC(2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C25H33N5O6S/c1-16-12-17(2)23(18(3)13-16)37(34,35)30-21(25(32)33)15-28-24(31)20-14-19(36-29-20)8-4-6-10-26-22-9-5-7-11-27-22/h5,7,9,11-13,19,21,30H,4,6,8,10,14-15H2,1-3H3,(H,26,27)(H,28,31)(H,32,33)/t19?,21-/m0/s1
InChIKeyFQNWZNJQJCOFLO-QWAKEFERSA-N
MW531.64 g/mol
LogP2.28
Rot. Bonds13

About (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 10649923) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID10649923
Molecular FormulaC25H33N5O6S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Name(2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C25H33N5O6S/c1-16-12-17(2)23(18(3)13-16)37(34,35)30-21(25(32)33)15-28-24(31)20-14-19(36-29-20)8-4-6-10-26-22-9-5-7-11-27-22/h5,7,9,11-13,19,21,30H,4,6,8,10,14-15H2,1-3H3,(H,26,27)(H,28,31)(H,32,33)/t19?,21-/m0/s1
InChIKeyFQNWZNJQJCOFLO-QWAKEFERSA-N
XLogP2.28
TPSA159.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 10649923) is (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCNc3ccccn3)C2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is FQNWZNJQJCOFLO-QWAKEFERSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-16-12-17(2)23(18(3)13-16)37(34,35)30-21(25(32)33)15-28-24(31)20-14-19(36-29-20)8-4-6-10-26-22-9-5-7-11-27-22/h5,7,9,11-13,19,21,30H,4,6,8,10,14-15H2,1-3H3,(H,26,27)(H,28,31)(H,32,33)/t19?,21-/m0/s1.
What are the key properties of (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 531.64 g/mol, XLogP of 2.28, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10649923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).