(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide

C25H42N4O5 — CID 139584319

IUPAC(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
SMILESCCC(C)CC/C=C/C(=O)NC1CCCNC(=O)C(CC(C)CC)NC(=O)C(=O)C(C)NC1=O
InChIInChI=1S/C25H42N4O5/c1-6-16(3)11-8-9-13-21(30)28-19-12-10-14-26-23(32)20(15-17(4)7-2)29-25(34)22(31)18(5)27-24(19)33/h9,13,16-20H,6-8,10-12,14-15H2,1-5H3,(H,26,32)(H,27,33)(H,28,30)(H,29,34)/b13-9+
InChIKeyUIIWGVFSKAALGX-UKTHLTGXSA-N
MW478.63 g/mol
LogP1.76
Rot. Bonds9

About (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide

(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide (PubChem CID 139584319) has the molecular formula C25H42N4O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide.

Molecular Properties

Compound Name(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
PubChem CID139584319
Molecular FormulaC25H42N4O5
Molecular Weight478.63 g/mol
Exact Mass478.32
IUPAC Name(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
SMILESCCC(C)CC/C=C/C(=O)NC1CCCNC(=O)C(CC(C)CC)NC(=O)C(=O)C(C)NC1=O
InChIInChI=1S/C25H42N4O5/c1-6-16(3)11-8-9-13-21(30)28-19-12-10-14-26-23(32)20(15-17(4)7-2)29-25(34)22(31)18(5)27-24(19)33/h9,13,16-20H,6-8,10-12,14-15H2,1-5H3,(H,26,32)(H,27,33)(H,28,30)(H,29,34)/b13-9+
InChIKeyUIIWGVFSKAALGX-UKTHLTGXSA-N
XLogP1.76
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide with MolForge

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Related Compounds

Valspodar
CID 5281884
Eurystatin B
CID 6439404
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73259
2-Heptenamide, 6-methyl-N-(7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl)-, (3S-(3R*,7R*,10R*(E)))-
CID 6439403
N-[(2S)-3-cyclohexyl-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide
CID 122194560
Eurystatin A
CID 9955433
(E,4S)-N-[(2S)-6-amino-1-[[(E,3S)-6-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-methyl-6-oxohex-4-en-3-yl]amino]-1-oxohexan-2-yl]-6-methyl-4-(octanoylamino)hept-2-enamide
CID 72713293
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 155548466
(3S,6S,9R,12S,15S,18S,21S,24R,27S,30S,33S)-27-ethyl-1,4,7,9,12,16,22,24,25-nonamethyl-30-[(E,2R)-2-methylhex-4-enoyl]-21-[2-methyl-1-(methylamino)propan-2-yl]-3,6,15-tris(2-methylpropyl)-18,33-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 134128223
(3S,6S,9S,12R,15R,18S,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enoyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 70697251
Eurystatin C
CID 139584176
Eurystatin E
CID 139585612

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide?
The IUPAC name of (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide (CID 139584319) is (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide.
What is the SMILES notation for (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide?
The canonical SMILES for (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide is CCC(C)CC/C=C/C(=O)NC1CCCNC(=O)C(CC(C)CC)NC(=O)C(=O)C(C)NC1=O.
What is the InChIKey of (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide?
The InChIKey is UIIWGVFSKAALGX-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H42N4O5/c1-6-16(3)11-8-9-13-21(30)28-19-12-10-14-26-23(32)20(15-17(4)7-2)29-25(34)22(31)18(5)27-24(19)33/h9,13,16-20H,6-8,10-12,14-15H2,1-5H3,(H,26,32)(H,27,33)(H,28,30)(H,29,34)/b13-9+.
What are the key properties of (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide?
(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide has a molecular weight of 478.63 g/mol, XLogP of 1.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide is sourced from PubChem (CID 139584319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).