(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid

C21H36N4O4 — CID 59293973

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid
SMILESCC(C)CC(=O)CCCCC/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C21H36N4O4/c1-16(2)15-17(26)11-8-6-4-3-5-7-9-13-19(27)25-18(20(28)29)12-10-14-24-21(22)23/h5,7,9,13,16,18H,3-4,6,8,10-12,14-15H2,1-2H3,(H,25,27)(H,28,29)(H4,22,23,24)/b7-5+,13-9+/t18-/m0/s1
InChIKeySAWOHSLAUVMUOE-PKAUTIFLSA-N
MW408.54 g/mol
LogP2.29
Rot. Bonds16

About (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid (PubChem CID 59293973) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid
PubChem CID59293973
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid
SMILESCC(C)CC(=O)CCCCC/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C21H36N4O4/c1-16(2)15-17(26)11-8-6-4-3-5-7-9-13-19(27)25-18(20(28)29)12-10-14-24-21(22)23/h5,7,9,13,16,18H,3-4,6,8,10-12,14-15H2,1-2H3,(H,25,27)(H,28,29)(H4,22,23,24)/b7-5+,13-9+/t18-/m0/s1
InChIKeySAWOHSLAUVMUOE-PKAUTIFLSA-N
XLogP2.29
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.29
H-Bond Donors ≤ 54
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

(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid
CID 143918640
5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid
CID 143692969
5-(diaminomethylideneamino)-2-[[(2E,4E,6E)-11-hydroxydodeca-2,4,6-trienoyl]amino]pentanoic acid
CID 89121992
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2R)-2-[[(E)-nonadec-9-enoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]pentanoic acid
CID 164609994
(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid
CID 171116614
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
(2S)-4-(diaminomethylideneamino)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]butanoic acid
CID 171116617
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid
CID 87895069
5-(diaminomethylideneamino)-2-(9-hydroxydec-9-enoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(7-hydroxyoct-7-enoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(octanoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(8-oxononanoylamino)pentanoic acid
CID 158159026

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid (CID 59293973) is (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid is CC(C)CC(=O)CCCCC/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid?
The InChIKey is SAWOHSLAUVMUOE-PKAUTIFLSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-16(2)15-17(26)11-8-6-4-3-5-7-9-13-19(27)25-18(20(28)29)12-10-14-24-21(22)23/h5,7,9,13,16,18H,3-4,6,8,10-12,14-15H2,1-2H3,(H,25,27)(H,28,29)(H4,22,23,24)/b7-5+,13-9+/t18-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid has a molecular weight of 408.54 g/mol, XLogP of 2.29, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid is sourced from PubChem (CID 59293973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).