[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

C43H71N8O12P — CID 138562954

About [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 138562954) has the molecular formula C43H71N8O12P and a molecular weight of 923.06 g/mol. Its IUPAC name is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• PubChem CID: 138562954
• Molecular Formula: C43H71N8O12P
• Molecular Weight: 923.06 g/mol
• Exact Mass: 922.49
• IUPAC Name: [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• SMILES: CC(C)C[C@H](NC(=O)CN(CCCCCCc1ccccc1)C(=O)CCOC(C)COC(C)(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C43H71N8O12P/c1-28(2)22-34(42(57)49-35(23-33-24-45-27-46-33)41(56)47-30(4)40(55)50-38(39(44)54)31(5)63-64(58,59)60)48-36(52)25-51(20-15-10-9-12-16-32-17-13-11-14-18-32)37(53)19-21-61-29(3)26-62-43(6,7)8/h11,13-14,17-18,24,27-31,34-35,38H,9-10,12,15-16,19-23,25-26H2,1-8H3,(H2,44,54)(H,45,46)(H,47,56)(H,48,52)(H,49,57)(H,50,55)(H2,58,59,60)/t29?,30-,31+,34-,35-,38-/m0/s1
• InChIKey: YLOXYSYNTVFDJK-WWKHUXQLSA-N
• XLogP: 2.18
• TPSA: 293.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.06
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (CID 138562954) is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)CN(CCCCCCc1ccccc1)C(=O)CCOC(C)COC(C)(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O.

What is the InChIKey of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The InChIKey is YLOXYSYNTVFDJK-WWKHUXQLSA-N. The full InChI is InChI=1S/C43H71N8O12P/c1-28(2)22-34(42(57)49-35(23-33-24-45-27-46-33)41(56)47-30(4)40(55)50-38(39(44)54)31(5)63-64(58,59)60)48-36(52)25-51(20-15-10-9-12-16-32-17-13-11-14-18-32)37(53)19-21-61-29(3)26-62-43(6,7)8/h11,13-14,17-18,24,27-31,34-35,38H,9-10,12,15-16,19-23,25-26H2,1-8H3,(H2,44,54)(H,45,46)(H,47,56)(H,48,52)(H,49,57)(H,50,55)(H2,58,59,60)/t29?,30-,31+,34-,35-,38-/m0/s1.

What are the key properties of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 923.06 g/mol, XLogP of 2.18, 30 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[2-[3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoyl-(6-phenylhexyl)amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 138562954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).