[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium

C22H34N2O6P+ — CID 70364474

IUPAC[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium
SMILESNCCCCC(O[P+](=O)[C@H](O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H33N2O6P/c23-15-7-6-13-19(21(26)24-16-8-12-18(24)22(27)28)30-31(29)20(25)14-5-4-11-17-9-2-1-3-10-17/h1-3,9-10,18-20,25H,4-8,11-16,23H2/p+1/t18-,19?,20-/m0/s1
InChIKeySZXZWNAGHFKUAJ-WMEOFMBSSA-O
MW453.50 g/mol
LogP3.05
Rot. Bonds14

About [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium

[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium (PubChem CID 70364474) has the molecular formula C22H34N2O6P+ and a molecular weight of 453.50 g/mol. Its IUPAC name is [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium.

Molecular Properties

Compound Name[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium
PubChem CID70364474
Molecular FormulaC22H34N2O6P+
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium
SMILESNCCCCC(O[P+](=O)[C@H](O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H33N2O6P/c23-15-7-6-13-19(21(26)24-16-8-12-18(24)22(27)28)30-31(29)20(25)14-5-4-11-17-9-2-1-3-10-17/h1-3,9-10,18-20,25H,4-8,11-16,23H2/p+1/t18-,19?,20-/m0/s1
InChIKeySZXZWNAGHFKUAJ-WMEOFMBSSA-O
XLogP3.05
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium
CID 70364497
(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 141226060
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium
CID 70364489
(2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 59825302
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858

Frequently Asked Questions

What is the IUPAC name of [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium?
The IUPAC name of [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium (CID 70364474) is [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium.
What is the SMILES notation for [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium?
The canonical SMILES for [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium is NCCCCC(O[P+](=O)[C@H](O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium?
The InChIKey is SZXZWNAGHFKUAJ-WMEOFMBSSA-O. The full InChI is InChI=1S/C22H33N2O6P/c23-15-7-6-13-19(21(26)24-16-8-12-18(24)22(27)28)30-31(29)20(25)14-5-4-11-17-9-2-1-3-10-17/h1-3,9-10,18-20,25H,4-8,11-16,23H2/p+1/t18-,19?,20-/m0/s1.
What are the key properties of [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium?
[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium has a molecular weight of 453.50 g/mol, XLogP of 3.05, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-5-phenylpentyl]-oxophosphanium is sourced from PubChem (CID 70364474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).