[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane

C45H74N6O11P+ — CID 158390382

About [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane

[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane (PubChem CID 158390382) has the molecular formula C45H74N6O11P+ and a molecular weight of 906.09 g/mol. Its IUPAC name is [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane.

Molecular Properties

• Compound Name: [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane
• PubChem CID: 158390382
• Molecular Formula: C45H74N6O11P+
• Molecular Weight: 906.09 g/mol
• Exact Mass: 905.51
• IUPAC Name: [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane
• SMILES: C.CNC(=O)[C@@H](CC(=O)[C@H](CO)NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)Cc1c[n+](C)cn1CCCCCCCCc1ccccc1)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C44H69N6O11P.CH4/c1-30(2)23-37(46-44(57)39-20-16-22-50(39)32(4)52)40(53)25-34(42(55)47-38(28-51)41(54)26-36(43(56)45-5)31(3)61-62(58,59)60)24-35-27-48(6)29-49(35)21-15-10-8-7-9-12-17-33-18-13-11-14-19-33;/h11,13-14,18-19,27,29-31,34,36-39,51H,7-10,12,15-17,20-26,28H2,1-6H3,(H4-,45,46,47,55,56,57,58,59,60);1H4/p+1/t31-,34?,36+,37+,38+,39+;/m1./s1
• InChIKey: WIRGQXCZQHHDSA-JFKWKTFKSA-O
• XLogP: 3.49
• TPSA: 237.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.09
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane?

The IUPAC name of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane (CID 158390382) is [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane.

What is the SMILES notation for [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane?

The canonical SMILES for [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane is C.CNC(=O)[C@@H](CC(=O)[C@H](CO)NC(=O)C(CC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)Cc1c[n+](C)cn1CCCCCCCCc1ccccc1)[C@@H](C)OP(=O)(O)O.

What is the InChIKey of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane?

The InChIKey is WIRGQXCZQHHDSA-JFKWKTFKSA-O. The full InChI is InChI=1S/C44H69N6O11P.CH4/c1-30(2)23-37(46-44(57)39-20-16-22-50(39)32(4)52)40(53)25-34(42(55)47-38(28-51)41(54)26-36(43(56)45-5)31(3)61-62(58,59)60)24-35-27-48(6)29-49(35)21-15-10-8-7-9-12-17-33-18-13-11-14-19-33;/h11,13-14,18-19,27,29-31,34,36-39,51H,7-10,12,15-17,20-26,28H2,1-6H3,(H4-,45,46,47,55,56,57,58,59,60);1H4/p+1/t31-,34?,36+,37+,38+,39+;/m1./s1.

What are the key properties of [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane?

[(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane has a molecular weight of 906.09 g/mol, XLogP of 3.49, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-6-[[(2R,5S)-5-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-7-methyl-2-[[1-methyl-3-(8-phenyloctyl)imidazol-1-ium-4-yl]methyl]-4-oxooctanoyl]amino]-7-hydroxy-3-(methylcarbamoyl)-5-oxoheptan-2-yl] dihydrogen phosphate;methane is sourced from PubChem (CID 158390382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).