[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

C32H49N8O11P — CID 66694275

About [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 66694275) has the molecular formula C32H49N8O11P and a molecular weight of 752.76 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
• PubChem CID: 66694275
• Molecular Formula: C32H49N8O11P
• Molecular Weight: 752.76 g/mol
• Exact Mass: 752.33
• IUPAC Name: [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
• SMILES: CC(=O)N(CCCc1ccccc1)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
• InChI: InChI=1S/C32H49N8O11P/c1-19(2)13-24(36-27(43)16-40(21(4)42)12-8-11-22-9-6-5-7-10-22)30(45)37-25(14-23-15-34-18-35-23)31(46)38-26(17-41)32(47)39-28(29(33)44)20(3)51-52(48,49)50/h5-7,9-10,15,18-20,24-26,28,41H,8,11-14,16-17H2,1-4H3,(H2,33,44)(H,34,35)(H,36,43)(H,37,45)(H,38,46)(H,39,47)(H2,48,49,50)/t20-,24+,25+,26+,28+/m1/s1
• InChIKey: YBBCWIIJVWRXDG-QSIITTNHSA-N
• XLogP: -1.61
• TPSA: 295.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.76
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate (CID 66694275) is [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is CC(=O)N(CCCc1ccccc1)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O.

What is the InChIKey of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?

The InChIKey is YBBCWIIJVWRXDG-QSIITTNHSA-N. The full InChI is InChI=1S/C32H49N8O11P/c1-19(2)13-24(36-27(43)16-40(21(4)42)12-8-11-22-9-6-5-7-10-22)30(45)37-25(14-23-15-34-18-35-23)31(46)38-26(17-41)32(47)39-28(29(33)44)20(3)51-52(48,49)50/h5-7,9-10,15,18-20,24-26,28,41H,8,11-14,16-17H2,1-4H3,(H2,33,44)(H,34,35)(H,36,43)(H,37,45)(H,38,46)(H,39,47)(H2,48,49,50)/t20-,24+,25+,26+,28+/m1/s1.

What are the key properties of [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate?

[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 752.76 g/mol, XLogP of -1.61, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl(3-phenylpropyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 66694275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).