(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate

C26H46N4O7 — CID 157257039

About (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate

(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate (PubChem CID 157257039) has the molecular formula C26H46N4O7 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
• PubChem CID: 157257039
• Molecular Formula: C26H46N4O7
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.34
• IUPAC Name: (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)C1C/C=C\CCCC(=O)[O-].NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]
• InChI: InChI=1S/C20H32O5.C6H14N4O2/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;7-4(5(11)12)2-1-3-10-6(8)9/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b7-4-,13-12+;/t15-,16?,17+,18-;4-/m00/s1
• InChIKey: AWZWCMGYLPGTOH-QZJYEGNQSA-N
• XLogP: -3.60
• TPSA: 231.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?

The IUPAC name of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate (CID 157257039) is (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)C1C/C=C\CCCC(=O)[O-].NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-].

What is the InChIKey of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?

The InChIKey is AWZWCMGYLPGTOH-QZJYEGNQSA-N. The full InChI is InChI=1S/C20H32O5.C6H14N4O2/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;7-4(5(11)12)2-1-3-10-6(8)9/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/b7-4-,13-12+;/t15-,16?,17+,18-;4-/m00/s1.

What are the key properties of (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate?

(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate has a molecular weight of 526.68 g/mol, XLogP of -3.60, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-7-[(2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 157257039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).