2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

C32H35N5O4 — CID 69078305

IUPAC2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCc1cc(-c2ncco2)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C32H35N5O4/c1-21-17-25(31-34-13-16-41-31)18-22(2)29(21)30(38)36-27(32(39)40)19-23-6-8-26(9-7-23)37-14-10-24(11-15-37)20-35-28-5-3-4-12-33-28/h3-9,12-13,16-18,24,27H,10-11,14-15,19-20H2,1-2H3,(H,33,35)(H,36,38)(H,39,40)
InChIKeyXQIDXSARJROJPW-UHFFFAOYSA-N
MW553.66 g/mol
LogP5.11
Rot. Bonds10

About 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid

2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 69078305) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
PubChem CID69078305
Molecular FormulaC32H35N5O4
Molecular Weight553.66 g/mol
Exact Mass553.27
IUPAC Name2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
SMILESCc1cc(-c2ncco2)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C32H35N5O4/c1-21-17-25(31-34-13-16-41-31)18-22(2)29(21)30(38)36-27(32(39)40)19-23-6-8-26(9-7-23)37-14-10-24(11-15-37)20-35-28-5-3-4-12-33-28/h3-9,12-13,16-18,24,27H,10-11,14-15,19-20H2,1-2H3,(H,33,35)(H,36,38)(H,39,40)
InChIKeyXQIDXSARJROJPW-UHFFFAOYSA-N
XLogP5.11
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (CID 69078305) is 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is Cc1cc(-c2ncco2)cc(C)c1C(=O)NC(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The InChIKey is XQIDXSARJROJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-21-17-25(31-34-13-16-41-31)18-22(2)29(21)30(38)36-27(32(39)40)19-23-6-8-26(9-7-23)37-14-10-24(11-15-37)20-35-28-5-3-4-12-33-28/h3-9,12-13,16-18,24,27H,10-11,14-15,19-20H2,1-2H3,(H,33,35)(H,36,38)(H,39,40).
What are the key properties of 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 553.66 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethyl-4-(1,3-oxazol-2-yl)benzoyl]amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69078305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).