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

C19H28N2O6P+ — CID 70364497

IUPAC[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium
SMILESNCCCCC(O[P+](=O)[C@H](O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H27N2O6P/c20-11-5-4-10-16(18(23)21-12-6-9-15(21)19(24)25)27-28(26)17(22)13-14-7-2-1-3-8-14/h1-3,7-8,15-17,22H,4-6,9-13,20H2/p+1/t15-,16?,17-/m0/s1
InChIKeyYKWPODBZBGCDBO-QRFGZVGRSA-O
MW411.42 g/mol
LogP1.88
Rot. Bonds11

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

[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium (PubChem CID 70364497) has the molecular formula C19H28N2O6P+ and a molecular weight of 411.42 g/mol. Its IUPAC name is [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium.

Molecular Properties

Compound Name[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium
PubChem CID70364497
Molecular FormulaC19H28N2O6P+
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Name[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium
SMILESNCCCCC(O[P+](=O)[C@H](O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H27N2O6P/c20-11-5-4-10-16(18(23)21-12-6-9-15(21)19(24)25)27-28(26)17(22)13-14-7-2-1-3-8-14/h1-3,7-8,15-17,22H,4-6,9-13,20H2/p+1/t15-,16?,17-/m0/s1
InChIKeyYKWPODBZBGCDBO-QRFGZVGRSA-O
XLogP1.88
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.88
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-5-phenylpentyl]-oxophosphanium
CID 70364474
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(2S)-1-[(2S)-6-amino-2-[(2-amino-1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70056796
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
[(1S)-1-[[(2S)-6-amino-2-(cyclobutanecarbonylamino)hexanoyl]amino]-2-phenylethoxy]-[1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-oxophosphanium
CID 70441517
(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 141226060
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
(2S)-1-[(2S)-6-amino-2-[[(3S)-3-benzamido-2-hydroxy-4-phenylbutyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 131714199
[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium
CID 70364489
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632

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-2-phenylethyl]-oxophosphanium?
The IUPAC name of [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium (CID 70364497) is [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium.
What is the SMILES notation for [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium?
The canonical SMILES for [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium is NCCCCC(O[P+](=O)[C@H](O)Cc1ccccc1)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-2-phenylethyl]-oxophosphanium?
The InChIKey is YKWPODBZBGCDBO-QRFGZVGRSA-O. The full InChI is InChI=1S/C19H27N2O6P/c20-11-5-4-10-16(18(23)21-12-6-9-15(21)19(24)25)27-28(26)17(22)13-14-7-2-1-3-8-14/h1-3,7-8,15-17,22H,4-6,9-13,20H2/p+1/t15-,16?,17-/m0/s1.
What are the key properties of [6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium?
[6-amino-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxohexan-2-yl]oxy-[(1S)-1-hydroxy-2-phenylethyl]-oxophosphanium has a molecular weight of 411.42 g/mol, XLogP of 1.88, 11 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-2-phenylethyl]-oxophosphanium is sourced from PubChem (CID 70364497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).