actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen

C19H28AcN5O3S- — CID 159154836

IUPACactinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen
SMILESC/C(N)=N\CCC[C@H](NC(=O)[C@@H]1C[C@@H](O)C[N-]1)C(O)c1nc2ccccc2s1.[Ac].[H][H]
InChIInChI=1S/C19H26N5O3S.Ac.H2/c1-11(20)21-8-4-6-14(23-18(27)15-9-12(25)10-22-15)17(26)19-24-13-5-2-3-7-16(13)28-19;;/h2-3,5,7,12,14-15,17,25-26H,4,6,8-10H2,1H3,(H2,20,21)(H,23,27);;1H/q-1;;/t12-,14+,15+,17?;;/m1../s1
InChIKeyDMYUKJGHLFQAIP-GUFCABLTSA-N
MW633.53 g/mol
LogP1.72
Rot. Bonds8

About actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen

actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen (PubChem CID 159154836) has the molecular formula C19H28AcN5O3S- and a molecular weight of 633.53 g/mol. Its IUPAC name is actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Nameactinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen
PubChem CID159154836
Molecular FormulaC19H28AcN5O3S-
Molecular Weight633.53 g/mol
Exact Mass633.22
IUPAC Nameactinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen
SMILESC/C(N)=N\CCC[C@H](NC(=O)[C@@H]1C[C@@H](O)C[N-]1)C(O)c1nc2ccccc2s1.[Ac].[H][H]
InChIInChI=1S/C19H26N5O3S.Ac.H2/c1-11(20)21-8-4-6-14(23-18(27)15-9-12(25)10-22-15)17(26)19-24-13-5-2-3-7-16(13)28-19;;/h2-3,5,7,12,14-15,17,25-26H,4,6,8-10H2,1H3,(H2,20,21)(H,23,27);;1H/q-1;;/t12-,14+,15+,17?;;/m1../s1
InChIKeyDMYUKJGHLFQAIP-GUFCABLTSA-N
XLogP1.72
TPSA134.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.53
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen?
The IUPAC name of actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen (CID 159154836) is actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen.
What is the SMILES notation for actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen?
The canonical SMILES for actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen is C/C(N)=N\CCC[C@H](NC(=O)[C@@H]1C[C@@H](O)C[N-]1)C(O)c1nc2ccccc2s1.[Ac].[H][H].
What is the InChIKey of actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen?
The InChIKey is DMYUKJGHLFQAIP-GUFCABLTSA-N. The full InChI is InChI=1S/C19H26N5O3S.Ac.H2/c1-11(20)21-8-4-6-14(23-18(27)15-9-12(25)10-22-15)17(26)19-24-13-5-2-3-7-16(13)28-19;;/h2-3,5,7,12,14-15,17,25-26H,4,6,8-10H2,1H3,(H2,20,21)(H,23,27);;1H/q-1;;/t12-,14+,15+,17?;;/m1../s1.
What are the key properties of actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen?
actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen has a molecular weight of 633.53 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S,4R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-hydroxypentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159154836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).