(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

C27H44N4O7 — CID 163072484

IUPAC(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
SMILESCCCCCCC/C=C/C=C/C(=O)NC(C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C/C(CO)NC1=O)C(C)O
InChIInChI=1S/C27H44N4O7/c1-3-4-5-6-7-8-9-10-11-12-24(36)31-25(19(2)33)27(38)30-22-17-21(34)15-16-28-23(35)14-13-20(18-32)29-26(22)37/h9-14,19-22,25,32-34H,3-8,15-18H2,1-2H3,(H,28,35)(H,29,37)(H,30,38)(H,31,36)/b10-9+,12-11+,14-13+/t19?,20?,21-,22+,25?/m1/s1
InChIKeyIHONJNBUCZLUOS-YETSYZRUSA-N
MW536.67 g/mol
LogP0.11
Rot. Bonds13

About (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

(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 (PubChem CID 163072484) has the molecular formula C27H44N4O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163072484
Molecular FormulaC27H44N4O7
Molecular Weight536.67 g/mol
Exact Mass536.32
IUPAC Name(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
SMILESCCCCCCC/C=C/C=C/C(=O)NC(C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C/C(CO)NC1=O)C(C)O
InChIInChI=1S/C27H44N4O7/c1-3-4-5-6-7-8-9-10-11-12-24(36)31-25(19(2)33)27(38)30-22-17-21(34)15-16-28-23(35)14-13-20(18-32)29-26(22)37/h9-14,19-22,25,32-34H,3-8,15-18H2,1-2H3,(H,28,35)(H,29,37)(H,30,38)(H,31,36)/b10-9+,12-11+,14-13+/t19?,20?,21-,22+,25?/m1/s1
InChIKeyIHONJNBUCZLUOS-YETSYZRUSA-N
XLogP0.11
TPSA177.09 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 50.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 (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 with MolForge

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Related Compounds

(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,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)-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-[(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
(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one
CID 10689931
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide
CID 10731388
2-(docosa-2,4,6,8,10,12-hexaenoylamino)-4-methylpentanoic acid
CID 175400234
N-methyltetradeca-2,4-dienamide
CID 123476396
N-methylhexadeca-2,4-dienamide
CID 123429480
(2S,3R)-3-hydroxy-2-[[(2E,4E)-11,11,11-trifluoroundeca-2,4-dienoyl]amino]butanoic acid
CID 169263196
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 171803230

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCC/C=C/C=C/C(=O)NC(C(=O)N[C@H]1C[C@H](O)CCNC(=O)/C=C/C(CO)NC1=O)C(C)O.
What is the InChIKey of (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?
The InChIKey is IHONJNBUCZLUOS-YETSYZRUSA-N. The full InChI is InChI=1S/C27H44N4O7/c1-3-4-5-6-7-8-9-10-11-12-24(36)31-25(19(2)33)27(38)30-22-17-21(34)15-16-28-23(35)14-13-20(18-32)29-26(22)37/h9-14,19-22,25,32-34H,3-8,15-18H2,1-2H3,(H,28,35)(H,29,37)(H,30,38)(H,31,36)/b10-9+,12-11+,14-13+/t19?,20?,21-,22+,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.67 g/mol, XLogP of 0.11, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163072484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).