(5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide

C33H55N5O8 — CID 166795583

IUPAC(5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide
SMILESC=C/C=C\C(=C)CC(C(=O)NC(COCCO)CC(=O)N(C)C(CC(C)C)C(=O)NC(CC)C(=O)N(CC=O)CCC)N(C)C=O
InChIInChI=1S/C33H55N5O8/c1-9-12-13-25(6)20-28(36(7)23-41)31(43)34-26(22-46-18-17-40)21-30(42)37(8)29(19-24(4)5)32(44)35-27(11-3)33(45)38(14-10-2)15-16-39/h9,12-13,16,23-24,26-29,40H,1,6,10-11,14-15,17-22H2,2-5,7-8H3,(H,34,43)(H,35,44)/b13-12-
InChIKeyAFIZHJMAGVBNOY-SEYXRHQNSA-N
MW649.83 g/mol
LogP1.22
Rot. Bonds25

About (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide

(5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide (PubChem CID 166795583) has the molecular formula C33H55N5O8 and a molecular weight of 649.83 g/mol. Its IUPAC name is (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide.

Molecular Properties

Compound Name(5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide
PubChem CID166795583
Molecular FormulaC33H55N5O8
Molecular Weight649.83 g/mol
Exact Mass649.41
IUPAC Name(5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide
SMILESC=C/C=C\C(=C)CC(C(=O)NC(COCCO)CC(=O)N(C)C(CC(C)C)C(=O)NC(CC)C(=O)N(CC=O)CCC)N(C)C=O
InChIInChI=1S/C33H55N5O8/c1-9-12-13-25(6)20-28(36(7)23-41)31(43)34-26(22-46-18-17-40)21-30(42)37(8)29(19-24(4)5)32(44)35-27(11-3)33(45)38(14-10-2)15-16-39/h9,12-13,16,23-24,26-29,40H,1,6,10-11,14-15,17-22H2,2-5,7-8H3,(H,34,43)(H,35,44)/b13-12-
InChIKeyAFIZHJMAGVBNOY-SEYXRHQNSA-N
XLogP1.22
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.83
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide?
The IUPAC name of (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide (CID 166795583) is (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide.
What is the SMILES notation for (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide?
The canonical SMILES for (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide is C=C/C=C\C(=C)CC(C(=O)NC(COCCO)CC(=O)N(C)C(CC(C)C)C(=O)NC(CC)C(=O)N(CC=O)CCC)N(C)C=O.
What is the InChIKey of (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide?
The InChIKey is AFIZHJMAGVBNOY-SEYXRHQNSA-N. The full InChI is InChI=1S/C33H55N5O8/c1-9-12-13-25(6)20-28(36(7)23-41)31(43)34-26(22-46-18-17-40)21-30(42)37(8)29(19-24(4)5)32(44)35-27(11-3)33(45)38(14-10-2)15-16-39/h9,12-13,16,23-24,26-29,40H,1,6,10-11,14-15,17-22H2,2-5,7-8H3,(H,34,43)(H,35,44)/b13-12-.
What are the key properties of (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide?
(5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide has a molecular weight of 649.83 g/mol, XLogP of 1.22, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[formyl(methyl)amino]-N-[1-(2-hydroxyethoxy)-4-[methyl-[4-methyl-1-oxo-1-[[1-oxo-1-[2-oxoethyl(propyl)amino]butan-2-yl]amino]pentan-2-yl]amino]-4-oxobutan-2-yl]-4-methylideneocta-5,7-dienamide is sourced from PubChem (CID 166795583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).