[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid

C23H33N4O6P — CID 11227124

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)P(=O)(O)O
InChIInChI=1S/C23H33N4O6P/c1-14(2)11-19(25-23(30)20-9-6-10-27(20)15(3)28)22(29)26-21(34(31,32)33)12-16-13-24-18-8-5-4-7-17(16)18/h4-5,7-8,13-14,19-21,24H,6,9-12H2,1-3H3,(H,25,30)(H,26,29)(H2,31,32,33)/t19-,20-,21+/m0/s1
InChIKeyGXAWTGSIWUPEPH-PCCBWWKXSA-N
MW492.51 g/mol
LogP1.87
Rot. Bonds9

About [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid

[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid (PubChem CID 11227124) has the molecular formula C23H33N4O6P and a molecular weight of 492.51 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
PubChem CID11227124
Molecular FormulaC23H33N4O6P
Molecular Weight492.51 g/mol
Exact Mass492.21
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)P(=O)(O)O
InChIInChI=1S/C23H33N4O6P/c1-14(2)11-19(25-23(30)20-9-6-10-27(20)15(3)28)22(29)26-21(34(31,32)33)12-16-13-24-18-8-5-4-7-17(16)18/h4-5,7-8,13-14,19-21,24H,6,9-12H2,1-3H3,(H,25,30)(H,26,29)(H2,31,32,33)/t19-,20-,21+/m0/s1
InChIKeyGXAWTGSIWUPEPH-PCCBWWKXSA-N
XLogP1.87
TPSA151.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-acetamido-4-methylpentanoyl)amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid
CID 20719115
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 15980047
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18300285
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
CID 135370373
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18742918
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 19949111
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19946320
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18300280
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18308196
(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 91209922
2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18300074
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[(2S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175701197

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid (CID 11227124) is [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)P(=O)(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid?
The InChIKey is GXAWTGSIWUPEPH-PCCBWWKXSA-N. The full InChI is InChI=1S/C23H33N4O6P/c1-14(2)11-19(25-23(30)20-9-6-10-27(20)15(3)28)22(29)26-21(34(31,32)33)12-16-13-24-18-8-5-4-7-17(16)18/h4-5,7-8,13-14,19-21,24H,6,9-12H2,1-3H3,(H,25,30)(H,26,29)(H2,31,32,33)/t19-,20-,21+/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid?
[(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid has a molecular weight of 492.51 g/mol, XLogP of 1.87, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]phosphonic acid is sourced from PubChem (CID 11227124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).