[(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

C40H63N8O13P — CID 90167008

About [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 90167008) has the molecular formula C40H63N8O13P and a molecular weight of 894.96 g/mol. Its IUPAC name is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• PubChem CID: 90167008
• Molecular Formula: C40H63N8O13P
• Molecular Weight: 894.96 g/mol
• Exact Mass: 894.43
• IUPAC Name: [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• SMILES: COCCOCCC(=O)N1C[C@H](OCCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(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/C40H63N8O13P/c1-25(2)19-31(39(53)45-32(20-29-22-42-24-43-29)38(52)44-26(3)37(51)47-35(36(41)50)27(4)61-62(55,56)57)46-40(54)33-21-30(23-48(33)34(49)14-16-59-18-17-58-5)60-15-10-9-13-28-11-7-6-8-12-28/h6-8,11-12,22,24-27,30-33,35H,9-10,13-21,23H2,1-5H3,(H2,41,50)(H,42,43)(H,44,52)(H,45,53)(H,46,54)(H,47,51)(H2,55,56,57)/t26-,27+,30+,31-,32-,33-,35-/m0/s1
• InChIKey: HKAQJBLJURXFIZ-YLHHXTFSSA-N
• XLogP: 0.00
• TPSA: 302.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.96
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	8
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)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (CID 90167008) is [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is COCCOCCC(=O)N1C[C@H](OCCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(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)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The InChIKey is HKAQJBLJURXFIZ-YLHHXTFSSA-N. The full InChI is InChI=1S/C40H63N8O13P/c1-25(2)19-31(39(53)45-32(20-29-22-42-24-43-29)38(52)44-26(3)37(51)47-35(36(41)50)27(4)61-62(55,56)57)46-40(54)33-21-30(23-48(33)34(49)14-16-59-18-17-58-5)60-15-10-9-13-28-11-7-6-8-12-28/h6-8,11-12,22,24-27,30-33,35H,9-10,13-21,23H2,1-5H3,(H2,41,50)(H,42,43)(H,44,52)(H,45,53)(H,46,54)(H,47,51)(H2,55,56,57)/t26-,27+,30+,31-,32-,33-,35-/m0/s1.

What are the key properties of [(2R,3S)-4-amino-3-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 894.96 g/mol, XLogP of 0.00, 28 rotatable bonds, 8 hydrogen bond donors, and 12 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)-2-[[(2S,4R)-1-[3-(2-methoxyethoxy)propanoyl]-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 90167008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).