[(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium

C35H57N5O9P+ — CID 160892503

About [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium

[(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium (PubChem CID 160892503) has the molecular formula C35H57N5O9P+ and a molecular weight of 722.84 g/mol. Its IUPAC name is [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium.

Molecular Properties

• Compound Name: [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium
• PubChem CID: 160892503
• Molecular Formula: C35H57N5O9P+
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.39
• IUPAC Name: [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium
• SMILES: CC(C)C[C@H]([NH3+])C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCCCCCCCc1ccccc1
• InChI: InChI=1S/C35H56N5O9P/c1-24(2)17-30(36)32(42)19-27(18-28-21-38-23-39-28)35(45)40-31(22-41)33(43)20-29(34(37)44)25(3)49-50(46,47)48-16-12-7-5-4-6-9-13-26-14-10-8-11-15-26/h8,10-11,14-15,21,23-25,27,29-31,41H,4-7,9,12-13,16-20,22,36H2,1-3H3,(H2,37,44)(H,38,39)(H,40,45)(H,46,47)/p+1/t25-,27-,29+,30+,31+/m1/s1
• InChIKey: SOLNHZBQLATTPE-QSPAIJAOSA-O
• XLogP: 2.83
• TPSA: 238.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium?

The IUPAC name of [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium (CID 160892503) is [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium.

What is the SMILES notation for [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium?

The canonical SMILES for [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium is CC(C)C[C@H]([NH3+])C(=O)C[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(N)=O)[C@@H](C)OP(=O)(O)OCCCCCCCCc1ccccc1.

What is the InChIKey of [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium?

The InChIKey is SOLNHZBQLATTPE-QSPAIJAOSA-O. The full InChI is InChI=1S/C35H56N5O9P/c1-24(2)17-30(36)32(42)19-27(18-28-21-38-23-39-28)35(45)40-31(22-41)33(43)20-29(34(37)44)25(3)49-50(46,47)48-16-12-7-5-4-6-9-13-26-14-10-8-11-15-26/h8,10-11,14-15,21,23-25,27,29-31,41H,4-7,9,12-13,16-20,22,36H2,1-3H3,(H2,37,44)(H,38,39)(H,40,45)(H,46,47)/p+1/t25-,27-,29+,30+,31+/m1/s1.

What are the key properties of [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium?

[(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium has a molecular weight of 722.84 g/mol, XLogP of 2.83, 27 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7R)-8-[[(2S,5S,6R)-5-carbamoyl-1-hydroxy-6-[hydroxy(8-phenyloctoxy)phosphoryl]oxy-3-oxoheptan-2-yl]amino]-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]azanium is sourced from PubChem (CID 160892503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).