(2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate

C67H84N6O10 — CID 162263091

IUPAC(2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.NC(=O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.NC(=O)[C@@H]1CC[C@@H](N)CO1.O=C(O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/C21H25NO3.C20H24N2O2.C20H23NO3.C6H12N2O2/c1-24-21(23)20-13-12-19(16-25-20)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;21-20(23)19-12-11-18(15-24-19)22(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17;22-20(23)19-12-11-18(15-24-19)21(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17;7-4-1-2-5(6(8)9)10-3-4/h2-11,19-20H,12-16H2,1H3;1-10,18-19H,11-15H2,(H2,21,23);1-10,18-19H,11-15H2,(H,22,23);4-5H,1-3,7H2,(H2,8,9)/t19-,20+;2*18-,19+;4-,5+/m1111/s1
InChIKeyZZNFOIIUXCWPKM-ZSSHMWTGSA-N
MW1133.44 g/mol
LogP8.43
Rot. Bonds19

About (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate

(2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate (PubChem CID 162263091) has the molecular formula C67H84N6O10 and a molecular weight of 1133.44 g/mol. Its IUPAC name is (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate.

Molecular Properties

Compound Name(2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
PubChem CID162263091
Molecular FormulaC67H84N6O10
Molecular Weight1133.44 g/mol
Exact Mass1132.62
IUPAC Name(2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.NC(=O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.NC(=O)[C@@H]1CC[C@@H](N)CO1.O=C(O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/C21H25NO3.C20H24N2O2.C20H23NO3.C6H12N2O2/c1-24-21(23)20-13-12-19(16-25-20)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;21-20(23)19-12-11-18(15-24-19)22(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17;22-20(23)19-12-11-18(15-24-19)21(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17;7-4-1-2-5(6(8)9)10-3-4/h2-11,19-20H,12-16H2,1H3;1-10,18-19H,11-15H2,(H2,21,23);1-10,18-19H,11-15H2,(H,22,23);4-5H,1-3,7H2,(H2,8,9)/t19-,20+;2*18-,19+;4-,5+/m1111/s1
InChIKeyZZNFOIIUXCWPKM-ZSSHMWTGSA-N
XLogP8.43
TPSA222.44 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.44
LogP ≤ 58.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate with MolForge

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Related Compounds

(2S,5R)-5-(dibenzylamino)-2-methyloxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate
CID 131735705
3-(dibenzylamino)cyclopentane-1-carboxylic acid
CID 67068353
methyl (3S)-3-amino-1-fluorocyclopentane-1-carboxylate;methyl (3S)-3-(dibenzylamino)-1-fluorocyclopentane-1-carboxylate
CID 158114073
(2R,4S)-4-(dibenzylamino)-1-methoxycarbonylpiperidine-2-carboxylic acid
CID 175879442
4-N-benzyl-4-N-propylcyclohexane-1,4-diamine
CID 79112362
3-(dibenzylamino)cyclohexane-1-carboxylic acid
CID 71024282
methyl (3R)-3-(dibenzylamino)cyclopentane-1-carboxylate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 159448743
[4-(dibenzylamino)cyclohexyl] benzoate
CID 58137959
[(4S)-4-(dibenzylamino)-2-methylcyclohexyl]carbamic acid
CID 89477255
methyl (4R)-4-aminooxolane-2-carboxylate
CID 166752126
[(3R)-3-(dibenzylamino)cyclopentyl]methanol
CID 141255961
2-amino-3-[benzyl(cyclopropyl)amino]propanamide
CID 131050094

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate?
The IUPAC name of (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate (CID 162263091) is (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate.
What is the SMILES notation for (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate?
The canonical SMILES for (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.NC(=O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.NC(=O)[C@@H]1CC[C@@H](N)CO1.O=C(O)[C@@H]1CC[C@@H](N(Cc2ccccc2)Cc2ccccc2)CO1.
What is the InChIKey of (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate?
The InChIKey is ZZNFOIIUXCWPKM-ZSSHMWTGSA-N. The full InChI is InChI=1S/C21H25NO3.C20H24N2O2.C20H23NO3.C6H12N2O2/c1-24-21(23)20-13-12-19(16-25-20)22(14-17-8-4-2-5-9-17)15-18-10-6-3-7-11-18;21-20(23)19-12-11-18(15-24-19)22(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17;22-20(23)19-12-11-18(15-24-19)21(13-16-7-3-1-4-8-16)14-17-9-5-2-6-10-17;7-4-1-2-5(6(8)9)10-3-4/h2-11,19-20H,12-16H2,1H3;1-10,18-19H,11-15H2,(H2,21,23);1-10,18-19H,11-15H2,(H,22,23);4-5H,1-3,7H2,(H2,8,9)/t19-,20+;2*18-,19+;4-,5+/m1111/s1.
What are the key properties of (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate?
(2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate has a molecular weight of 1133.44 g/mol, XLogP of 8.43, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-aminooxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxamide;(2S,5R)-5-(dibenzylamino)oxane-2-carboxylic acid;methyl (2S,5R)-5-(dibenzylamino)oxane-2-carboxylate is sourced from PubChem (CID 162263091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).