pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate

C85H137N20Na5O26 — CID 71573117

IUPACpentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate
SMILESNc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/5C17H22N4O2.5Na.16H2O/c5*18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13;;;;;;;;;;;;;;;;;;;;;/h5*6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23);;;;;;16*1H2/q;;;;;5*+1;;;;;;;;;;;;;;;;/p-5/t5*14-;;;;;;;;;;;;;;;;;;;;;/m11111...................../s1
InChIKeyDCUCSAASMKNNTL-YNADJWGSSA-I
MW1970.09 g/mol
LogP-20.97
Rot. Bonds25

About pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate

pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate (PubChem CID 71573117) has the molecular formula C85H137N20Na5O26 and a molecular weight of 1970.09 g/mol. Its IUPAC name is pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate.

Molecular Properties

Compound Namepentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate
PubChem CID71573117
Molecular FormulaC85H137N20Na5O26
Molecular Weight1970.09 g/mol
Exact Mass1968.95
IUPAC Namepentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate
SMILESNc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/5C17H22N4O2.5Na.16H2O/c5*18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13;;;;;;;;;;;;;;;;;;;;;/h5*6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23);;;;;;16*1H2/q;;;;;5*+1;;;;;;;;;;;;;;;;/p-5/t5*14-;;;;;;;;;;;;;;;;;;;;;/m11111...................../s1
InChIKeyDCUCSAASMKNNTL-YNADJWGSSA-I
XLogP-20.97
TPSA988.30 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001970.09
LogP ≤ 5-20.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

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Frequently Asked Questions

What is the IUPAC name of pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate?
The IUPAC name of pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate (CID 71573117) is pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate.
What is the SMILES notation for pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate?
The canonical SMILES for pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate is Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.Nc1ccc(C[C@@H](C(=O)[O-])c2cn(C3CCCCC3)cn2)cn1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate?
The InChIKey is DCUCSAASMKNNTL-YNADJWGSSA-I. The full InChI is InChI=1S/5C17H22N4O2.5Na.16H2O/c5*18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13;;;;;;;;;;;;;;;;;;;;;/h5*6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23);;;;;;16*1H2/q;;;;;5*+1;;;;;;;;;;;;;;;;/p-5/t5*14-;;;;;;;;;;;;;;;;;;;;;/m11111...................../s1.
What are the key properties of pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate?
pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate has a molecular weight of 1970.09 g/mol, XLogP of -20.97, 25 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;pentakis((2R)-3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoate);hexadecahydrate is sourced from PubChem (CID 71573117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).