5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid

C27H37N3O8 — CID 57339524

IUPAC5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid
SMILESNCc1ccc(-c2cc(C(=O)N(C3CCCCC3)C3CCCCC3)no2)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C23H31N3O2.C4H6O6/c24-16-17-11-13-18(14-12-17)22-15-21(25-28-22)23(27)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20;5-1(3(7)8)2(6)4(9)10/h11-15,19-20H,1-10,16,24H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZIZFARVYZZBFTJ-UHFFFAOYSA-N
MW531.61 g/mol
LogP2.79
Rot. Bonds8

About 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid

5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid (PubChem CID 57339524) has the molecular formula C27H37N3O8 and a molecular weight of 531.61 g/mol. Its IUPAC name is 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid
PubChem CID57339524
Molecular FormulaC27H37N3O8
Molecular Weight531.61 g/mol
Exact Mass531.26
IUPAC Name5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid
SMILESNCc1ccc(-c2cc(C(=O)N(C3CCCCC3)C3CCCCC3)no2)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C23H31N3O2.C4H6O6/c24-16-17-11-13-18(14-12-17)22-15-21(25-28-22)23(27)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20;5-1(3(7)8)2(6)4(9)10/h11-15,19-20H,1-10,16,24H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZIZFARVYZZBFTJ-UHFFFAOYSA-N
XLogP2.79
TPSA187.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid (CID 57339524) is 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid is NCc1ccc(-c2cc(C(=O)N(C3CCCCC3)C3CCCCC3)no2)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid?
The InChIKey is ZIZFARVYZZBFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.C4H6O6/c24-16-17-11-13-18(14-12-17)22-15-21(25-28-22)23(27)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20;5-1(3(7)8)2(6)4(9)10/h11-15,19-20H,1-10,16,24H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid?
5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid has a molecular weight of 531.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)phenyl]-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 57339524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).