(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide

C28H44N4O6 — CID 177261507

IUPAC(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide
SMILESCC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1CC(=O)CCNC(=O)/C=C\[C@H](C)NC1=O)[C@@H](C)O
InChIInChI=1S/C28H44N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h7,9,11,13-15,19-21,23,26,33H,5-6,8,10,12,16-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/b9-7+,13-11+,15-14-/t20-,21+,23-,26-/m0/s1
InChIKeyVBMOWYHTPBMAMS-HWMJZTLRSA-N
MW532.68 g/mol
LogP1.60
Rot. Bonds12

About (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide

(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide (PubChem CID 177261507) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide
PubChem CID177261507
Molecular FormulaC28H44N4O6
Molecular Weight532.68 g/mol
Exact Mass532.33
IUPAC Name(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide
SMILESCC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1CC(=O)CCNC(=O)/C=C\[C@H](C)NC1=O)[C@@H](C)O
InChIInChI=1S/C28H44N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h7,9,11,13-15,19-21,23,26,33H,5-6,8,10,12,16-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/b9-7+,13-11+,15-14-/t20-,21+,23-,26-/m0/s1
InChIKeyVBMOWYHTPBMAMS-HWMJZTLRSA-N
XLogP1.60
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2E,4Z)-N-[(2R,3R)-3-hydroxy-1-[[(3Z,5S,8R,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-9-methyldeca-2,4-dienamide
CID 139589260
(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4-dienamide
CID 6505323
(2E,4E,8E)-N-[3-hydroxy-1-[[(3Z)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide
CID 10347431
(2E,4E)-10-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]deca-2,4-dienamide
CID 177261496
(2E,4E)-N-[3-hydroxy-1-[[(3E,8S,10R)-10-hydroxy-5-(hydroxymethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide
CID 163072484
(2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoic acid
CID 169263200
[3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 137478914
(2S,3R)-3-hydroxy-4-methyl-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]pentanoic acid
CID 169263220
methyl (2S,3R)-3-hydroxy-2-[[(2E,4E)-11-methyldodeca-2,4-dienoyl]amino]-3-phenylpropanoate
CID 169263181
20-methylhenicosa-2,4-dienoic acid
CID 118268246
19-methylicosa-2,4-dienoic acid
CID 170315585
(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
CID 169263196

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide (CID 177261507) is (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide is CC(C)CCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1CC(=O)CCNC(=O)/C=C\[C@H](C)NC1=O)[C@@H](C)O.
What is the InChIKey of (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide?
The InChIKey is VBMOWYHTPBMAMS-HWMJZTLRSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h7,9,11,13-15,19-21,23,26,33H,5-6,8,10,12,16-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/b9-7+,13-11+,15-14-/t20-,21+,23-,26-/m0/s1.
What are the key properties of (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide?
(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide has a molecular weight of 532.68 g/mol, XLogP of 1.60, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S)-5-methyl-2,7,10-trioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide is sourced from PubChem (CID 177261507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).