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

C24H40N4O5 — CID 139585612

IUPAC(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
SMILESCCC(C)CC1NC(=O)C(=O)C(C)NC(=O)C(NC(=O)/C=C/CCC(C)C)CCCNC1=O
InChIInChI=1S/C24H40N4O5/c1-6-16(4)14-19-22(31)25-13-9-11-18(27-20(29)12-8-7-10-15(2)3)23(32)26-17(5)21(30)24(33)28-19/h8,12,15-19H,6-7,9-11,13-14H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,33)/b12-8+
InChIKeyNUXKGEGXALHGMQ-XYOKQWHBSA-N
MW464.61 g/mol
LogP1.37
Rot. Bonds8

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

(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide (PubChem CID 139585612) has the molecular formula C24H40N4O5 and a molecular weight of 464.61 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]hept-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]hept-2-enamide
PubChem CID139585612
Molecular FormulaC24H40N4O5
Molecular Weight464.61 g/mol
Exact Mass464.30
IUPAC Name(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
SMILESCCC(C)CC1NC(=O)C(=O)C(C)NC(=O)C(NC(=O)/C=C/CCC(C)C)CCCNC1=O
InChIInChI=1S/C24H40N4O5/c1-6-16(4)14-19-22(31)25-13-9-11-18(27-20(29)12-8-7-10-15(2)3)23(32)26-17(5)21(30)24(33)28-19/h8,12,15-19H,6-7,9-11,13-14H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,33)/b12-8+
InChIKeyNUXKGEGXALHGMQ-XYOKQWHBSA-N
XLogP1.37
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.37
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'}

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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 F
CID 139584319

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]hept-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]hept-2-enamide (CID 139585612) is (E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-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]hept-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]hept-2-enamide is CCC(C)CC1NC(=O)C(=O)C(C)NC(=O)C(NC(=O)/C=C/CCC(C)C)CCCNC1=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]hept-2-enamide?
The InChIKey is NUXKGEGXALHGMQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H40N4O5/c1-6-16(4)14-19-22(31)25-13-9-11-18(27-20(29)12-8-7-10-15(2)3)23(32)26-17(5)21(30)24(33)28-19/h8,12,15-19H,6-7,9-11,13-14H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,33)/b12-8+.
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]hept-2-enamide?
(E)-6-methyl-N-[7-methyl-3-(2-methylbutyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide has a molecular weight of 464.61 g/mol, XLogP of 1.37, 8 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]hept-2-enamide is sourced from PubChem (CID 139585612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).