[(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate

C35H59N8O12P — CID 138562883

About [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate

[(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate (PubChem CID 138562883) has the molecular formula C35H59N8O12P and a molecular weight of 814.87 g/mol. Its IUPAC name is [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate
• PubChem CID: 138562883
• Molecular Formula: C35H59N8O12P
• Molecular Weight: 814.87 g/mol
• Exact Mass: 814.40
• IUPAC Name: [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate
• SMILES: C=CCCCOP(=O)(O)O[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOC(C)C)C(N)=O
• InChI: InChI=1S/C35H59N8O12P/c1-7-8-9-14-54-56(51,52)55-23(6)30(31(36)46)42-34(49)27(19-44)41-33(48)26(17-24-18-37-20-38-24)39-32(47)25(16-21(2)3)40-35(50)28-11-10-13-43(28)29(45)12-15-53-22(4)5/h7,18,20-23,25-28,30,44H,1,8-17,19H2,2-6H3,(H2,36,46)(H,37,38)(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,51,52)/t23-,25+,26+,27+,28+,30+/m1/s1
• InChIKey: DOAVKZZZFLCYPL-PLOVNWCASA-N
• XLogP: -0.29
• TPSA: 293.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.87
LogP ≤ 5	-0.29
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate?

The IUPAC name of [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate (CID 138562883) is [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate?

The canonical SMILES for [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate is C=CCCCOP(=O)(O)O[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CCOC(C)C)C(N)=O.

What is the InChIKey of [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate?

The InChIKey is DOAVKZZZFLCYPL-PLOVNWCASA-N. The full InChI is InChI=1S/C35H59N8O12P/c1-7-8-9-14-54-56(51,52)55-23(6)30(31(36)46)42-34(49)27(19-44)41-33(48)26(17-24-18-37-20-38-24)39-32(47)25(16-21(2)3)40-35(50)28-11-10-13-43(28)29(45)12-15-53-22(4)5/h7,18,20-23,25-28,30,44H,1,8-17,19H2,2-6H3,(H2,36,46)(H,37,38)(H,39,47)(H,40,50)(H,41,48)(H,42,49)(H,51,52)/t23-,25+,26+,27+,28+,30+/m1/s1.

What are the key properties of [(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate?

[(2R,3S)-4-amino-3-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate has a molecular weight of 814.87 g/mol, XLogP of -0.29, 26 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)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-methyl-2-[[(2S)-1-(3-propan-2-yloxypropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutan-2-yl] pent-4-enyl hydrogen phosphate is sourced from PubChem (CID 138562883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).