9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid

C31H50N2O6 — CID 91001645

IUPAC9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid
SMILESCCCCCCCCCC(O)C=CC(C)=CCC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC=CC=CC=CC(=O)O
InChIInChI=1S/C31H50N2O6/c1-4-5-6-7-8-11-14-17-27(34)21-19-25(2)20-22-29(36)33-24-28(35)26(3)31(39)32-23-16-13-10-9-12-15-18-30(37)38/h9-10,12-13,15,18-21,26-28,34-35H,4-8,11,14,16-17,22-24H2,1-3H3,(H,32,39)(H,33,36)(H,37,38)/t26-,27?,28-/m0/s1
InChIKeyWBVCUTBXBMPSBQ-HSJPWVCISA-N
MW546.75 g/mol
LogP4.75
Rot. Bonds22

About 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid

9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid (PubChem CID 91001645) has the molecular formula C31H50N2O6 and a molecular weight of 546.75 g/mol. Its IUPAC name is 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid.

Molecular Properties

Compound Name9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid
PubChem CID91001645
Molecular FormulaC31H50N2O6
Molecular Weight546.75 g/mol
Exact Mass546.37
IUPAC Name9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid
SMILESCCCCCCCCCC(O)C=CC(C)=CCC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC=CC=CC=CC(=O)O
InChIInChI=1S/C31H50N2O6/c1-4-5-6-7-8-11-14-17-27(34)21-19-25(2)20-22-29(36)33-24-28(35)26(3)31(39)32-23-16-13-10-9-12-15-18-30(37)38/h9-10,12-13,15,18-21,26-28,34-35H,4-8,11,14,16-17,22-24H2,1-3H3,(H,32,39)(H,33,36)(H,37,38)/t26-,27?,28-/m0/s1
InChIKeyWBVCUTBXBMPSBQ-HSJPWVCISA-N
XLogP4.75
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.75
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid with MolForge

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Related Compounds

(2E,4Z,6E,8E,10Z,12E)-14-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 70674061
13,14-dihydroxydocosa-2,4,6-trienoic acid
CID 169110942
4-hydroxyheptacos-2-enoic acid
CID 88698148
(2E,4E,6E)-15-hydroxyicosa-2,4,6-trienoic acid
CID 6439617
(17S)-17-hydroxydocosa-2,4,6,8,10,12-hexaenoic acid
CID 54157203
15-hydroxy-5-oxoicosa-2,6,8,13-tetraenoic acid
CID 87596076
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
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
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758

Frequently Asked Questions

What is the IUPAC name of 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid?
The IUPAC name of 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid (CID 91001645) is 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid.
What is the SMILES notation for 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid?
The canonical SMILES for 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid is CCCCCCCCCC(O)C=CC(C)=CCC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC=CC=CC=CC(=O)O.
What is the InChIKey of 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid?
The InChIKey is WBVCUTBXBMPSBQ-HSJPWVCISA-N. The full InChI is InChI=1S/C31H50N2O6/c1-4-5-6-7-8-11-14-17-27(34)21-19-25(2)20-22-29(36)33-24-28(35)26(3)31(39)32-23-16-13-10-9-12-15-18-30(37)38/h9-10,12-13,15,18-21,26-28,34-35H,4-8,11,14,16-17,22-24H2,1-3H3,(H,32,39)(H,33,36)(H,37,38)/t26-,27?,28-/m0/s1.
What are the key properties of 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid?
9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid has a molecular weight of 546.75 g/mol, XLogP of 4.75, 22 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2S,3R)-3-hydroxy-4-[(7-hydroxy-4-methylhexadeca-3,5-dienoyl)amino]-2-methylbutanoyl]amino]nona-2,4,6-trienoic acid is sourced from PubChem (CID 91001645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).