(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid

C27H44N4O3 — CID 171116617

IUPAC(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O
InChIInChI=1S/C27H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-24(26(33)34)22-23-30-27(28)29/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-23H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-/m0/s1
InChIKeyOZOMRQLXJMPEGH-YAWQMZOFSA-N
MW472.67 g/mol
LogP4.92
Rot. Bonds20

About (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid

(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid (PubChem CID 171116617) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid
PubChem CID171116617
Molecular FormulaC27H44N4O3
Molecular Weight472.67 g/mol
Exact Mass472.34
IUPAC Name(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O
InChIInChI=1S/C27H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-24(26(33)34)22-23-30-27(28)29/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-23H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-/m0/s1
InChIKeyOZOMRQLXJMPEGH-YAWQMZOFSA-N
XLogP4.92
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(2S)-4-(diaminomethylideneamino)-2-[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]amino]butanoic acid
CID 171116601
(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid
CID 171116614
(2S)-5-amino-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 20832333
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid
CID 164609994
(2S)-5-amino-2-[[(9Z,12Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 11411342
(2S)-5-amino-2-[[(9Z,12Z,15Z)-17-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid
CID 11227734
(2S)-5-amino-2-[[(9Z,12Z)-17-hydroxyoctadeca-9,12-dienoyl]amino]-5-oxopentanoic acid
CID 100937252
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid (CID 171116617) is (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid?
The InChIKey is OZOMRQLXJMPEGH-YAWQMZOFSA-N. The full InChI is InChI=1S/C27H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(32)31-24(26(33)34)22-23-30-27(28)29/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-23H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-/t24-/m0/s1.
What are the key properties of (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid?
(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid has a molecular weight of 472.67 g/mol, XLogP of 4.92, 20 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid is sourced from PubChem (CID 171116617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).