N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide

C25H45N5O9S — CID 134490639

About N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide

N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide (PubChem CID 134490639) has the molecular formula C25H45N5O9S and a molecular weight of 591.73 g/mol. Its IUPAC name is N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide
• PubChem CID: 134490639
• Molecular Formula: C25H45N5O9S
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.29
• IUPAC Name: N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide
• SMILES: CCCCCCCCCCC(=O)N[C@H](CSC[C@H](O)CO)C(=O)Nc1cn(C[C@H](O)C2OC(O)[C@@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C25H45N5O9S/c1-2-3-4-5-6-7-8-9-10-20(34)26-17(15-40-14-16(32)13-31)24(37)27-19-12-30(29-28-19)11-18(33)23-21(35)22(36)25(38)39-23/h12,16-18,21-23,25,31-33,35-36,38H,2-11,13-15H2,1H3,(H,26,34)(H,27,37)/t16-,17-,18+,21+,22+,23?,25?/m1/s1
• InChIKey: QCNMKJOWEAPVQV-MUXUZZMJSA-N
• XLogP: -0.88
• TPSA: 219.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide?

The IUPAC name of N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide (CID 134490639) is N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide.

What is the SMILES notation for N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide?

The canonical SMILES for N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide is CCCCCCCCCCC(=O)N[C@H](CSC[C@H](O)CO)C(=O)Nc1cn(C[C@H](O)C2OC(O)[C@@H](O)[C@@H]2O)nn1.

What is the InChIKey of N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide?

The InChIKey is QCNMKJOWEAPVQV-MUXUZZMJSA-N. The full InChI is InChI=1S/C25H45N5O9S/c1-2-3-4-5-6-7-8-9-10-20(34)26-17(15-40-14-16(32)13-31)24(37)27-19-12-30(29-28-19)11-18(33)23-21(35)22(36)25(38)39-23/h12,16-18,21-23,25,31-33,35-36,38H,2-11,13-15H2,1H3,(H,26,34)(H,27,37)/t16-,17-,18+,21+,22+,23?,25?/m1/s1.

What are the key properties of N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide?

N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide has a molecular weight of 591.73 g/mol, XLogP of -0.88, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-1-[[1-[(2S)-2-hydroxy-2-[(3S,4S)-3,4,5-trihydroxyoxolan-2-yl]ethyl]triazol-4-yl]amino]-1-oxopropan-2-yl]undecanamide is sourced from PubChem (CID 134490639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).