lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate

C47H45LiN4O12S2 — CID 158207914

IUPAClithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate
SMILESO.O=C(N[C@H](CCC(=O)c1cc2ncccc2s1)C(=O)O)OCc1ccccc1.O=C(N[C@H](CCC(=O)c1cc2ncccc2s1)C(=O)OCc1ccccc1)OCc1ccccc1.[Li+].[OH-]
InChIInChI=1S/C27H24N2O5S.C20H18N2O5S.Li.2H2O/c30-23(25-16-22-24(35-25)12-7-15-28-22)14-13-21(26(31)33-17-19-8-3-1-4-9-19)29-27(32)34-18-20-10-5-2-6-11-20;23-16(18-11-15-17(28-18)7-4-10-21-15)9-8-14(19(24)25)22-20(26)27-12-13-5-2-1-3-6-13;;;/h1-12,15-16,21H,13-14,17-18H2,(H,29,32);1-7,10-11,14H,8-9,12H2,(H,22,26)(H,24,25);;2*1H2/q;;+1;;/p-1/t21-;14-;;;/m11.../s1
InChIKeyLVQLMTQFWNUJRD-USIZJDDRSA-M
MW928.97 g/mol
LogP4.94
Rot. Bonds18

About lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate

lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate (PubChem CID 158207914) has the molecular formula C47H45LiN4O12S2 and a molecular weight of 928.97 g/mol. Its IUPAC name is lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate
PubChem CID158207914
Molecular FormulaC47H45LiN4O12S2
Molecular Weight928.97 g/mol
Exact Mass928.26
IUPAC Namelithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate
SMILESO.O=C(N[C@H](CCC(=O)c1cc2ncccc2s1)C(=O)O)OCc1ccccc1.O=C(N[C@H](CCC(=O)c1cc2ncccc2s1)C(=O)OCc1ccccc1)OCc1ccccc1.[Li+].[OH-]
InChIInChI=1S/C27H24N2O5S.C20H18N2O5S.Li.2H2O/c30-23(25-16-22-24(35-25)12-7-15-28-22)14-13-21(26(31)33-17-19-8-3-1-4-9-19)29-27(32)34-18-20-10-5-2-6-11-20;23-16(18-11-15-17(28-18)7-4-10-21-15)9-8-14(19(24)25)22-20(26)27-12-13-5-2-1-3-6-13;;;/h1-12,15-16,21H,13-14,17-18H2,(H,29,32);1-7,10-11,14H,8-9,12H2,(H,22,26)(H,24,25);;2*1H2/q;;+1;;/p-1/t21-;14-;;;/m11.../s1
InChIKeyLVQLMTQFWNUJRD-USIZJDDRSA-M
XLogP4.94
TPSA261.68 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.97
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate?
The IUPAC name of lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate (CID 158207914) is lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate?
The canonical SMILES for lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate is O.O=C(N[C@H](CCC(=O)c1cc2ncccc2s1)C(=O)O)OCc1ccccc1.O=C(N[C@H](CCC(=O)c1cc2ncccc2s1)C(=O)OCc1ccccc1)OCc1ccccc1.[Li+].[OH-].
What is the InChIKey of lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate?
The InChIKey is LVQLMTQFWNUJRD-USIZJDDRSA-M. The full InChI is InChI=1S/C27H24N2O5S.C20H18N2O5S.Li.2H2O/c30-23(25-16-22-24(35-25)12-7-15-28-22)14-13-21(26(31)33-17-19-8-3-1-4-9-19)29-27(32)34-18-20-10-5-2-6-11-20;23-16(18-11-15-17(28-18)7-4-10-21-15)9-8-14(19(24)25)22-20(26)27-12-13-5-2-1-3-6-13;;;/h1-12,15-16,21H,13-14,17-18H2,(H,29,32);1-7,10-11,14H,8-9,12H2,(H,22,26)(H,24,25);;2*1H2/q;;+1;;/p-1/t21-;14-;;;/m11.../s1.
What are the key properties of lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate?
lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate has a molecular weight of 928.97 g/mol, XLogP of 4.94, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzyl (2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoate;(2R)-5-oxo-2-(phenylmethoxycarbonylamino)-5-thieno[3,2-b]pyridin-2-ylpentanoic acid;hydroxide;hydrate is sourced from PubChem (CID 158207914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).