[(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate

C43H66N5O13P — CID 160691257

About [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate

[(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate (PubChem CID 160691257) has the molecular formula C43H66N5O13P and a molecular weight of 892.00 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate
• PubChem CID: 160691257
• Molecular Formula: C43H66N5O13P
• Molecular Weight: 892.00 g/mol
• Exact Mass: 891.44
• IUPAC Name: [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate
• SMILES: COCCOCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cncn1CCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(C)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C43H66N5O13P/c1-29(2)22-36(45-43(55)38-15-11-18-48(38)41(53)16-19-60-21-20-59-5)39(51)24-33(23-34-26-44-28-47(34)17-10-9-14-32-12-7-6-8-13-32)42(54)46-37(27-49)40(52)25-35(30(3)50)31(4)61-62(56,57)58/h6-8,12-13,26,28-29,31,33,35-38,49H,9-11,14-25,27H2,1-5H3,(H,45,55)(H,46,54)(H2,56,57,58)/t31-,33-,35-,36+,37+,38+/m1/s1
• InChIKey: NPTPRSLWGOAKPT-YJAURRODSA-N
• XLogP: 2.74
• TPSA: 252.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.00
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate (CID 160691257) is [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate is COCCOCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cncn1CCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)C[C@H](C(C)=O)[C@@H](C)OP(=O)(O)O.

What is the InChIKey of [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

The InChIKey is NPTPRSLWGOAKPT-YJAURRODSA-N. The full InChI is InChI=1S/C43H66N5O13P/c1-29(2)22-36(45-43(55)38-15-11-18-48(38)41(53)16-19-60-21-20-59-5)39(51)24-33(23-34-26-44-28-47(34)17-10-9-14-32-12-7-6-8-13-32)42(54)46-37(27-49)40(52)25-35(30(3)50)31(4)61-62(56,57)58/h6-8,12-13,26,28-29,31,33,35-38,49H,9-11,14-25,27H2,1-5H3,(H,45,55)(H,46,54)(H2,56,57,58)/t31-,33-,35-,36+,37+,38+/m1/s1.

What are the key properties of [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate?

[(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate has a molecular weight of 892.00 g/mol, XLogP of 2.74, 30 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6S)-3-acetyl-7-hydroxy-6-[[(2R,5S)-5-[[(2S)-1-[3-(2-methoxyethoxy)propanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-4-oxo-2-[[3-(4-phenylbutyl)imidazol-4-yl]methyl]octanoyl]amino]-5-oxoheptan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 160691257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).