(2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid

C34H39N2O10P — CID 88655849

IUPAC(2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCC[C@H](OP(=O)(O)C(Cc1ccccc1)OC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C34H39N2O10P/c37-31(36-22-12-19-28(36)32(38)39)29(20-10-11-21-35-34(41)44-24-26-15-6-2-7-16-26)46-47(42,43)30(23-25-13-4-1-5-14-25)45-33(40)27-17-8-3-9-18-27/h1-9,13-18,28-30H,10-12,19-24H2,(H,35,41)(H,38,39)(H,42,43)/t28-,29-,30?/m0/s1
InChIKeyBQBSQMPIKXQYGB-ZTURCVLQSA-N
MW666.66 g/mol
LogP5.16
Rot. Bonds16

About (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 88655849) has the molecular formula C34H39N2O10P and a molecular weight of 666.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID88655849
Molecular FormulaC34H39N2O10P
Molecular Weight666.66 g/mol
Exact Mass666.23
IUPAC Name(2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCC[C@H](OP(=O)(O)C(Cc1ccccc1)OC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C34H39N2O10P/c37-31(36-22-12-19-28(36)32(38)39)29(20-10-11-21-35-34(41)44-24-26-15-6-2-7-16-26)46-47(42,43)30(23-25-13-4-1-5-14-25)45-33(40)27-17-8-3-9-18-27/h1-9,13-18,28-30H,10-12,19-24H2,(H,35,41)(H,38,39)(H,42,43)/t28-,29-,30?/m0/s1
InChIKeyBQBSQMPIKXQYGB-ZTURCVLQSA-N
XLogP5.16
TPSA168.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(2S)-1-[2-[[(1S)-1-benzoyloxypentyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 54206191
(2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 54232398
[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-(1,3-diphenylpropoxy)-oxophosphanium
CID 70364489
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
(2S)-1-[2-amino-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10342175
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(cyclobutanecarbonylamino)-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 54367251
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[2-[[(1S)-1-[[(2S)-2,6-diaminohexanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18633131
(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 14552305
5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid
CID 67852572

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid (CID 88655849) is (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid is O=C(NCCCC[C@H](OP(=O)(O)C(Cc1ccccc1)OC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BQBSQMPIKXQYGB-ZTURCVLQSA-N. The full InChI is InChI=1S/C34H39N2O10P/c37-31(36-22-12-19-28(36)32(38)39)29(20-10-11-21-35-34(41)44-24-26-15-6-2-7-16-26)46-47(42,43)30(23-25-13-4-1-5-14-25)45-33(40)27-17-8-3-9-18-27/h1-9,13-18,28-30H,10-12,19-24H2,(H,35,41)(H,38,39)(H,42,43)/t28-,29-,30?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 666.66 g/mol, XLogP of 5.16, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-benzoyloxy-2-phenylethyl)-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88655849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).