[(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate

C35H60N5O13P — CID 158408004

About [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate

[(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate (PubChem CID 158408004) has the molecular formula C35H60N5O13P and a molecular weight of 789.86 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate
• PubChem CID: 158408004
• Molecular Formula: C35H60N5O13P
• Molecular Weight: 789.86 g/mol
• Exact Mass: 789.39
• IUPAC Name: [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate
• SMILES: CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(C)=O)[C@@H](C)OP(=O)(O)O)C(=O)CCOCCOC
• InChI: InChI=1S/C35H60N5O13P/c1-7-8-9-11-40(34(46)10-12-52-14-13-51-6)20-33(45)38-29(15-23(2)3)31(43)17-26(16-27-19-36-22-37-27)35(47)39-30(21-41)32(44)18-28(24(4)42)25(5)53-54(48,49)50/h19,22-23,25-26,28-30,41H,7-18,20-21H2,1-6H3,(H,36,37)(H,38,45)(H,39,47)(H2,48,49,50)/t25-,26-,28-,29+,30+/m1/s1
• InChIKey: PTJDKFWCRRYDSM-CYRRNJDUSA-N
• XLogP: 1.27
• TPSA: 263.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.86
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate (CID 158408004) is [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate is CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(C)=O)[C@@H](C)OP(=O)(O)O)C(=O)CCOCCOC.

What is the InChIKey of [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

The InChIKey is PTJDKFWCRRYDSM-CYRRNJDUSA-N. The full InChI is InChI=1S/C35H60N5O13P/c1-7-8-9-11-40(34(46)10-12-52-14-13-51-6)20-33(45)38-29(15-23(2)3)31(43)17-26(16-27-19-36-22-37-27)35(47)39-30(21-41)32(44)18-28(24(4)42)25(5)53-54(48,49)50/h19,22-23,25-26,28-30,41H,7-18,20-21H2,1-6H3,(H,36,37)(H,38,45)(H,39,47)(H2,48,49,50)/t25-,26-,28-,29+,30+/m1/s1.

What are the key properties of [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

[(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate has a molecular weight of 789.86 g/mol, XLogP of 1.27, 30 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[2-[3-(2-methoxyethoxy)propanoyl-pentylamino]acetyl]amino]-7-methyl-4-oxooctanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 158408004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).