[(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid

C44H66N3O11P — CID 148674639

About [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid

[(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid (PubChem CID 148674639) has the molecular formula C44H66N3O11P and a molecular weight of 844.00 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
• PubChem CID: 148674639
• Molecular Formula: C44H66N3O11P
• Molecular Weight: 844.00 g/mol
• Exact Mass: 843.44
• IUPAC Name: [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C44H66N3O11P/c1-10-30(4)41(46(6)44(52)34(29(2)3)25-39(49)58-27-33-20-15-12-16-21-33)36(55-7)26-38(48)47-23-17-22-35(47)42(57-9)31(5)43(51)45-37(24-32-18-13-11-14-19-32)59(53,54)28-40(50)56-8/h11-16,18-21,29-31,34-37,41-42H,10,17,22-28H2,1-9H3,(H,45,51)(H,53,54)/t30-,31+,34-,35-,36+,37+,41-,42+/m0/s1
• InChIKey: NQKBTUHXXANQRY-UHZHSBLESA-N
• XLogP: 5.44
• TPSA: 178.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.00
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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 [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid?

The IUPAC name of [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid (CID 148674639) is [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid.

What is the SMILES notation for [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid?

The canonical SMILES for [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid?

The InChIKey is NQKBTUHXXANQRY-UHZHSBLESA-N. The full InChI is InChI=1S/C44H66N3O11P/c1-10-30(4)41(46(6)44(52)34(29(2)3)25-39(49)58-27-33-20-15-12-16-21-33)36(55-7)26-38(48)47-23-17-22-35(47)42(57-9)31(5)43(51)45-37(24-32-18-13-11-14-19-32)59(53,54)28-40(50)56-8/h11-16,18-21,29-31,34-37,41-42H,10,17,22-28H2,1-9H3,(H,45,51)(H,53,54)/t30-,31+,34-,35-,36+,37+,41-,42+/m0/s1.

What are the key properties of [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid?

[(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid has a molecular weight of 844.00 g/mol, XLogP of 5.44, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid is sourced from PubChem (CID 148674639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).