actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide

C14H21AcN6O3S- — CID 59916037

About actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide

actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide (PubChem CID 59916037) has the molecular formula C14H21AcN6O3S- and a molecular weight of 580.43 g/mol. Its IUPAC name is actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide.

Molecular Properties

• Compound Name: actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide
• PubChem CID: 59916037
• Molecular Formula: C14H21AcN6O3S-
• Molecular Weight: 580.43 g/mol
• Exact Mass: 580.17
• IUPAC Name: actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide
• SMILES: NC(N)=NCCCC(NC(=O)[C@@H]1CC(O)C[N-]1)C(=O)c1nccs1.[Ac]
• InChI: InChI=1S/C14H21N6O3S.Ac/c15-14(16)18-3-1-2-9(11(22)13-17-4-5-24-13)20-12(23)10-6-8(21)7-19-10;/h4-5,8-10,21H,1-3,6-7H2,(H,20,23)(H4,15,16,18);/q-1;/t8?,9?,10-;/m0./s1
• InChIKey: SGEJIVXEKYRFPU-IMUQEULPSA-N
• XLogP: -0.63
• TPSA: 157.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.43
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide?

The IUPAC name of actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide (CID 59916037) is actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide.

What is the SMILES notation for actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide?

The canonical SMILES for actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide is NC(N)=NCCCC(NC(=O)[C@@H]1CC(O)C[N-]1)C(=O)c1nccs1.[Ac].

What is the InChIKey of actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide?

The InChIKey is SGEJIVXEKYRFPU-IMUQEULPSA-N. The full InChI is InChI=1S/C14H21N6O3S.Ac/c15-14(16)18-3-1-2-9(11(22)13-17-4-5-24-13)20-12(23)10-6-8(21)7-19-10;/h4-5,8-10,21H,1-3,6-7H2,(H,20,23)(H4,15,16,18);/q-1;/t8?,9?,10-;/m0./s1.

What are the key properties of actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide?

actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide has a molecular weight of 580.43 g/mol, XLogP of -0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide is sourced from PubChem (CID 59916037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).