(2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid

C35H59N7O17 — CID 162816485

About (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid

(2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid (PubChem CID 162816485) has the molecular formula C35H59N7O17 and a molecular weight of 849.89 g/mol. Its IUPAC name is (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 162816485
• Molecular Formula: C35H59N7O17
• Molecular Weight: 849.89 g/mol
• Exact Mass: 849.40
• IUPAC Name: (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O)[C@H](C)O)[C@H](O)C(=O)O)[C@H](O)C(=O)O
• InChI: InChI=1S/C35H59N7O17/c1-3-4-5-6-7-8-9-10-11-14-22(46)39-24(26(47)34(55)56)31(52)38-21(17-44)29(50)41-25(27(48)35(57)58)32(53)40-23(18(2)45)30(51)37-20(16-43)28(49)36-19-13-12-15-42(59)33(19)54/h18-21,23-27,43-45,47-48,59H,3-17H2,1-2H3,(H,36,49)(H,37,51)(H,38,52)(H,39,46)(H,40,53)(H,41,50)(H,55,56)(H,57,58)/t18-,19-,20-,21-,23+,24+,25-,26-,27-/m0/s1
• InChIKey: LQPRYCPJOYXBHP-LARPIODDSA-N
• XLogP: -4.92
• TPSA: 390.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.89
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid?

The IUPAC name of (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid (CID 162816485) is (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid?

The canonical SMILES for (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid is CCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O)[C@H](C)O)[C@H](O)C(=O)O)[C@H](O)C(=O)O.

What is the InChIKey of (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid?

The InChIKey is LQPRYCPJOYXBHP-LARPIODDSA-N. The full InChI is InChI=1S/C35H59N7O17/c1-3-4-5-6-7-8-9-10-11-14-22(46)39-24(26(47)34(55)56)31(52)38-21(17-44)29(50)41-25(27(48)35(57)58)32(53)40-23(18(2)45)30(51)37-20(16-43)28(49)36-19-13-12-15-42(59)33(19)54/h18-21,23-27,43-45,47-48,59H,3-17H2,1-2H3,(H,36,49)(H,37,51)(H,38,52)(H,39,46)(H,40,53)(H,41,50)(H,55,56)(H,57,58)/t18-,19-,20-,21-,23+,24+,25-,26-,27-/m0/s1.

What are the key properties of (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid?

(2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid has a molecular weight of 849.89 g/mol, XLogP of -4.92, 28 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-4-[[(2S)-1-[[(1S,2S)-1-carboxy-1-hydroxy-3-[[(2R,3S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 162816485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).