5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C21H33N3O8 — CID 56965820

IUPAC5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESNCc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C17H27N3O2.C4H6O6/c18-12-15-11-16(19-22-15)17(21)20(13-7-3-1-4-8-13)14-9-5-2-6-10-14;5-1(3(7)8)2(6)4(9)10/h11,13-14H,1-10,12,18H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyKIGJJOWWUXJFEG-LREBCSMRSA-N
MW455.51 g/mol
LogP1.12
Rot. Bonds7

About 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 56965820) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID56965820
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESNCc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C17H27N3O2.C4H6O6/c18-12-15-11-16(19-22-15)17(21)20(13-7-3-1-4-8-13)14-9-5-2-6-10-14;5-1(3(7)8)2(6)4(9)10/h11,13-14H,1-10,12,18H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyKIGJJOWWUXJFEG-LREBCSMRSA-N
XLogP1.12
TPSA187.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 56965820) is 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is NCc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is KIGJJOWWUXJFEG-LREBCSMRSA-N. The full InChI is InChI=1S/C17H27N3O2.C4H6O6/c18-12-15-11-16(19-22-15)17(21)20(13-7-3-1-4-8-13)14-9-5-2-6-10-14;5-1(3(7)8)2(6)4(9)10/h11,13-14H,1-10,12,18H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 455.51 g/mol, XLogP of 1.12, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N,N-dicyclohexyl-1,2-oxazole-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 56965820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).