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

C23H38N4O5 — CID 6439403

IUPAC(E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
SMILESCC(C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C23H38N4O5/c1-14(2)9-6-7-11-19(28)26-17-10-8-12-24-21(30)18(13-15(3)4)27-23(32)20(29)16(5)25-22(17)31/h7,11,14-18H,6,8-10,12-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,28)(H,27,32)/b11-7+/t16-,17-,18-/m0/s1
InChIKeyLUORGXVDSLVJSV-FTDILOGSSA-N
MW450.58 g/mol
LogP0.98
Rot. Bonds7

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

(E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide (PubChem CID 6439403) has the molecular formula C23H38N4O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is (E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide.

Molecular Properties

Compound Name(E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
PubChem CID6439403
Molecular FormulaC23H38N4O5
Molecular Weight450.58 g/mol
Exact Mass450.28
IUPAC Name(E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
SMILESCC(C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C23H38N4O5/c1-14(2)9-6-7-11-19(28)26-17-10-8-12-24-21(30)18(13-15(3)4)27-23(32)20(29)16(5)25-22(17)31/h7,11,14-18H,6,8-10,12-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,28)(H,27,32)/b11-7+/t16-,17-,18-/m0/s1
InChIKeyLUORGXVDSLVJSV-FTDILOGSSA-N
XLogP0.98
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 50.98
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-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide with MolForge

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Related Compounds

Eurystatin B
CID 6439404
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
Eurystatin C
CID 139584176
Eurystatin F
CID 139584319
Eurystatin E
CID 139585612
Eurystatin D
CID 139588093
6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
CID 162885189
(E)-6-methyl-N-[(3S,7S,10R)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
CID 162992151
(E,6S)-6-methyl-N-[(3R,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
CID 163006970
(E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
CID 163061689
6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
CID 163061691

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide?
The IUPAC name of (E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide (CID 6439403) is (E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide.
What is the SMILES notation for (E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide?
The canonical SMILES for (E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide is CC(C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide?
The InChIKey is LUORGXVDSLVJSV-FTDILOGSSA-N. The full InChI is InChI=1S/C23H38N4O5/c1-14(2)9-6-7-11-19(28)26-17-10-8-12-24-21(30)18(13-15(3)4)27-23(32)20(29)16(5)25-22(17)31/h7,11,14-18H,6,8-10,12-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,28)(H,27,32)/b11-7+/t16-,17-,18-/m0/s1.
What are the key properties of (E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide?
(E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide has a molecular weight of 450.58 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-N-[(3S,7S,10S)-7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide is sourced from PubChem (CID 6439403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).