[(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate

C33H53N8O11P — CID 163595776

About [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate

[(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate (PubChem CID 163595776) has the molecular formula C33H53N8O11P and a molecular weight of 768.81 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate
• PubChem CID: 163595776
• Molecular Formula: C33H53N8O11P
• Molecular Weight: 768.81 g/mol
• Exact Mass: 768.36
• IUPAC Name: [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate
• SMILES: C=CCCCCOP(=O)(O)O[C@H](C)[C@H](NC(=O)C1(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)C[C@H]1O)C(N)=O
• InChI: InChI=1S/C33H53N8O11P/c1-6-7-8-9-13-51-53(49,50)52-20(4)27(28(34)44)39-32(48)33(16-26(33)43)40-30(46)24(15-22-17-35-18-36-22)37-29(45)23(14-19(2)3)38-31(47)25-11-10-12-41(25)21(5)42/h6,17-20,23-27,43H,1,7-16H2,2-5H3,(H2,34,44)(H,35,36)(H,37,45)(H,38,47)(H,39,48)(H,40,46)(H,49,50)/t20-,23+,24+,25+,26-,27+,33?/m1/s1
• InChIKey: GTHHDASUHIAPOG-NWHKYLBJSA-N
• XLogP: -0.55
• TPSA: 284.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.81
LogP ≤ 5	-0.55
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate?

The IUPAC name of [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate (CID 163595776) is [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate?

The canonical SMILES for [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate is C=CCCCCOP(=O)(O)O[C@H](C)[C@H](NC(=O)C1(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)C[C@H]1O)C(N)=O.

What is the InChIKey of [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate?

The InChIKey is GTHHDASUHIAPOG-NWHKYLBJSA-N. The full InChI is InChI=1S/C33H53N8O11P/c1-6-7-8-9-13-51-53(49,50)52-20(4)27(28(34)44)39-32(48)33(16-26(33)43)40-30(46)24(15-22-17-35-18-36-22)37-29(45)23(14-19(2)3)38-31(47)25-11-10-12-41(25)21(5)42/h6,17-20,23-27,43H,1,7-16H2,2-5H3,(H2,34,44)(H,35,36)(H,37,45)(H,38,47)(H,39,48)(H,40,46)(H,49,50)/t20-,23+,24+,25+,26-,27+,33?/m1/s1.

What are the key properties of [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate?

[(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate has a molecular weight of 768.81 g/mol, XLogP of -0.55, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxycyclopropanecarbonyl]amino]-4-amino-4-oxobutan-2-yl] hex-5-enyl hydrogen phosphate is sourced from PubChem (CID 163595776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).