(2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate

C74H134N18O57S — CID 162082400

About (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate

(2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate (PubChem CID 162082400) has the molecular formula C74H134N18O57S and a molecular weight of 2220.02 g/mol. Its IUPAC name is (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate.

Molecular Properties

• Compound Name: (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate
• PubChem CID: 162082400
• Molecular Formula: C74H134N18O57S
• Molecular Weight: 2220.02 g/mol
• Exact Mass: 2218.79
• IUPAC Name: (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate
• SMILES: NC(C=O)CC(=O)NCC(O)C(O)C(O)C(=O)O.NC(C=O)CC(=O)NCC(O)C(O)C(O)C(O)C(=O)O.N[C@@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.N[C@@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@@H](O)C(=O)O.N[C@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)C(=O)O.N[C@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.N[C@H](C=O)Cc1cn(CCOS(=O)(=O)O)nn1
• InChI: InChI=1S/3C10H18N2O8.C10H20N2O7.3C9H16N2O7.C7H12N4O5S/c3*11-4(3-13)1-6(15)12-2-5(14)7(16)8(17)9(18)10(19)20;11-5(3-13)1-8(17)12-2-6(15)9(18)10(19)7(16)4-14;3*10-4(3-12)1-6(14)11-2-5(13)7(15)8(16)9(17)18;8-6(5-12)3-7-4-11(10-9-7)1-2-16-17(13,14)15/h3*3-5,7-9,14,16-18H,1-2,11H2,(H,12,15)(H,19,20);3,5-7,9-10,14-16,18-19H,1-2,4,11H2,(H,12,17);3*3-5,7-8,13,15-16H,1-2,10H2,(H,11,14)(H,17,18);4-6H,1-3,8H2,(H,13,14,15)/t4-,5+,7-,8+,9+;4-,5-,7+,8-,9-;;5-,6+,7-,9-,10-;4-,5-,7+,8+;4-,5-,7+,8-;;6-/m10.100.0/s1
• InChIKey: ZCMWXCAAQGYIMR-FCSSVVEZSA-N
• XLogP: -31.18
• TPSA: 1392.51 Ų
• H-Bond Donors: 48
• H-Bond Acceptors: 61
• Rotatable Bonds: 67
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.02
LogP ≤ 5	-31.18
H-Bond Donors ≤ 5	48
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate?

The IUPAC name of (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate (CID 162082400) is (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate.

What is the SMILES notation for (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate?

The canonical SMILES for (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate is NC(C=O)CC(=O)NCC(O)C(O)C(O)C(=O)O.NC(C=O)CC(=O)NCC(O)C(O)C(O)C(O)C(=O)O.N[C@@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.N[C@@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@@H](O)C(=O)O.N[C@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)C(=O)O.N[C@H](C=O)CC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.N[C@H](C=O)Cc1cn(CCOS(=O)(=O)O)nn1.

What is the InChIKey of (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate?

The InChIKey is ZCMWXCAAQGYIMR-FCSSVVEZSA-N. The full InChI is InChI=1S/3C10H18N2O8.C10H20N2O7.3C9H16N2O7.C7H12N4O5S/c3*11-4(3-13)1-6(15)12-2-5(14)7(16)8(17)9(18)10(19)20;11-5(3-13)1-8(17)12-2-6(15)9(18)10(19)7(16)4-14;3*10-4(3-12)1-6(14)11-2-5(13)7(15)8(16)9(17)18;8-6(5-12)3-7-4-11(10-9-7)1-2-16-17(13,14)15/h3*3-5,7-9,14,16-18H,1-2,11H2,(H,12,15)(H,19,20);3,5-7,9-10,14-16,18-19H,1-2,4,11H2,(H,12,17);3*3-5,7-8,13,15-16H,1-2,10H2,(H,11,14)(H,17,18);4-6H,1-3,8H2,(H,13,14,15)/t4-,5+,7-,8+,9+;4-,5-,7+,8-,9-;;5-,6+,7-,9-,10-;4-,5-,7+,8+;4-,5-,7+,8-;;6-/m10.100.0/s1.

What are the key properties of (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate?

(2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate has a molecular weight of 2220.02 g/mol, XLogP of -31.18, 67 rotatable bonds, 48 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S)-6-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2S,3S,4R,5S)-6-[[(3R)-3-amino-4-oxobutanoyl]amino]-2,3,4,5-tetrahydroxyhexanoic acid;6-[(3-amino-4-oxobutanoyl)amino]-2,3,4,5-tetrahydroxyhexanoic acid;(2R,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;(2S,3R,4S)-5-[[(3S)-3-amino-4-oxobutanoyl]amino]-2,3,4-trihydroxypentanoic acid;5-[(3-amino-4-oxobutanoyl)amino]-2,3,4-trihydroxypentanoic acid;(3R)-3-amino-4-oxo-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]butanamide;2-[4-[(2S)-2-amino-3-oxopropyl]triazol-1-yl]ethyl hydrogen sulfate is sourced from PubChem (CID 162082400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).