[(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid

C22H36N3O6P — CID 134853856

IUPAC[(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
SMILESC=C[C@H]1C[C@]1(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C1CCCC1)C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C22H36N3O6P/c1-5-15-13-22(15,32(29,30)31)24-19(27)16-11-8-12-25(16)20(28)17(21(2,3)4)23-18(26)14-9-6-7-10-14/h5,14-17H,1,6-13H2,2-4H3,(H,23,26)(H,24,27)(H2,29,30,31)/t15-,16?,17+,22-/m0/s1
InChIKeyMEHOZQBBKXVPIX-KFKNTXKTSA-N
MW469.52 g/mol
LogP1.89
Rot. Bonds7

About [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid

[(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid (PubChem CID 134853856) has the molecular formula C22H36N3O6P and a molecular weight of 469.52 g/mol. Its IUPAC name is [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid.

Molecular Properties

Compound Name[(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
PubChem CID134853856
Molecular FormulaC22H36N3O6P
Molecular Weight469.52 g/mol
Exact Mass469.23
IUPAC Name[(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
SMILESC=C[C@H]1C[C@]1(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C1CCCC1)C(C)(C)C)P(=O)(O)O
InChIInChI=1S/C22H36N3O6P/c1-5-15-13-22(15,32(29,30)31)24-19(27)16-11-8-12-25(16)20(28)17(21(2,3)4)23-18(26)14-9-6-7-10-14/h5,14-17H,1,6-13H2,2-4H3,(H,23,26)(H,24,27)(H2,29,30,31)/t15-,16?,17+,22-/m0/s1
InChIKeyMEHOZQBBKXVPIX-KFKNTXKTSA-N
XLogP1.89
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1-[[(2S)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(1H-pyrazol-5-ylmethyl)phosphinic acid
CID 89210330
benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid
CID 89298473
methyl (2S)-1-[[(2S)-1-[(2S)-2-[[(5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 163470411
(2S)-1-[[(2S)-1-[(2S)-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70285068
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-[[(5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70281996
trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-3-methylcyclopentyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 70338905
(1R)-1-[[1-[3,3-dimethyl-2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70282084
[[(1S,2S)-1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-(cyclopropylmethoxycarbonyloxymethoxy)phosphanyl]oxymethyl cyclopropylmethyl carbonate
CID 163616198
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
trans-(1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)octanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 163843954
(2S)-N-ethyl-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 171786443
1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide
CID 143353105

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
The IUPAC name of [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid (CID 134853856) is [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid.
What is the SMILES notation for [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
The canonical SMILES for [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid is C=C[C@H]1C[C@]1(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C1CCCC1)C(C)(C)C)P(=O)(O)O.
What is the InChIKey of [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
The InChIKey is MEHOZQBBKXVPIX-KFKNTXKTSA-N. The full InChI is InChI=1S/C22H36N3O6P/c1-5-15-13-22(15,32(29,30)31)24-19(27)16-11-8-12-25(16)20(28)17(21(2,3)4)23-18(26)14-9-6-7-10-14/h5,14-17H,1,6-13H2,2-4H3,(H,23,26)(H,24,27)(H2,29,30,31)/t15-,16?,17+,22-/m0/s1.
What are the key properties of [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid?
[(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid has a molecular weight of 469.52 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[[1-[(2S)-2-(cyclopentanecarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid is sourced from PubChem (CID 134853856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).