[(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid

C38H66N5O10P — CID 118087327

About [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid

[(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid (PubChem CID 118087327) has the molecular formula C38H66N5O10P and a molecular weight of 783.95 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
• PubChem CID: 118087327
• Molecular Formula: C38H66N5O10P
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.45
• IUPAC Name: [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
• InChI: InChI=1S/C38H66N5O10P/c1-12-24(6)34(42(9)38(48)33(23(4)5)41-37(47)32(39-8)22(2)3)29(52-10)20-31(45)43-21-27(44)19-28(43)35(53-11)25(7)36(46)40-30(54(49,50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-30,32-35,39,44H,12,18-21H2,1-11H3,(H,40,46)(H,41,47)(H2,49,50,51)/t24-,25+,27+,28-,29+,30+,32-,33-,34-,35+/m0/s1
• InChIKey: HDTVYECJPOTSFE-GLVUCVLHSA-N
• XLogP: 2.12
• TPSA: 207.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?

The IUPAC name of [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid (CID 118087327) is [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid.

What is the SMILES notation for [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?

The canonical SMILES for [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C.

What is the InChIKey of [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?

The InChIKey is HDTVYECJPOTSFE-GLVUCVLHSA-N. The full InChI is InChI=1S/C38H66N5O10P/c1-12-24(6)34(42(9)38(48)33(23(4)5)41-37(47)32(39-8)22(2)3)29(52-10)20-31(45)43-21-27(44)19-28(43)35(53-11)25(7)36(46)40-30(54(49,50)51)18-26-16-14-13-15-17-26/h13-17,22-25,27-30,32-35,39,44H,12,18-21H2,1-11H3,(H,40,46)(H,41,47)(H2,49,50,51)/t24-,25+,27+,28-,29+,30+,32-,33-,34-,35+/m0/s1.

What are the key properties of [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid?

[(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid has a molecular weight of 783.95 g/mol, XLogP of 2.12, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,3R)-3-[(2S,4R)-4-hydroxy-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 118087327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).