(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid

C26H44N4O4 — CID 87895069

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C20H30O2.C6H14N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;7-4(5(11)12)2-1-3-10-6(8)9/h10-19H,2-9H2,1H3,(H,21,22);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyXLPADVSHIIMXJI-VWMHFEHESA-N
MW476.66 g/mol
LogP4.44
Rot. Bonds18

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid (PubChem CID 87895069) has the molecular formula C26H44N4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid
PubChem CID87895069
Molecular FormulaC26H44N4O4
Molecular Weight476.66 g/mol
Exact Mass476.34
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C20H30O2.C6H14N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;7-4(5(11)12)2-1-3-10-6(8)9/h10-19H,2-9H2,1H3,(H,21,22);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyXLPADVSHIIMXJI-VWMHFEHESA-N
XLogP4.44
TPSA165.02 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972
nonacosa-2,4,6-trienoic acid
CID 54271388
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid (CID 87895069) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid is CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid?
The InChIKey is XLPADVSHIIMXJI-VWMHFEHESA-N. The full InChI is InChI=1S/C20H30O2.C6H14N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;7-4(5(11)12)2-1-3-10-6(8)9/h10-19H,2-9H2,1H3,(H,21,22);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid has a molecular weight of 476.66 g/mol, XLogP of 4.44, 18 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 87895069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).