(2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide

C25H40N2O5 — CID 162849577

IUPAC(2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide
SMILESCC(/C=C/[C@@H](C)O)=C\C(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)/C=C(C)/C=C/[C@@H](C)O
InChIInChI=1S/C25H40N2O5/c1-17(9-11-19(3)28)13-21(30)26-15-24(5,6)23(32)25(7,8)16-27-22(31)14-18(2)10-12-20(4)29/h9-14,19-20,28-29H,15-16H2,1-8H3,(H,26,30)(H,27,31)/b11-9+,12-10+,17-13+,18-14+/t19-,20-/m1/s1
InChIKeyQWDUIMTWTQIEFM-BTVGQRCLSA-N
MW448.60 g/mol
LogP2.61
Rot. Bonds12

About (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide

(2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide (PubChem CID 162849577) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide
PubChem CID162849577
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name(2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide
SMILESCC(/C=C/[C@@H](C)O)=C\C(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)/C=C(C)/C=C/[C@@H](C)O
InChIInChI=1S/C25H40N2O5/c1-17(9-11-19(3)28)13-21(30)26-15-24(5,6)23(32)25(7,8)16-27-22(31)14-18(2)10-12-20(4)29/h9-14,19-20,28-29H,15-16H2,1-8H3,(H,26,30)(H,27,31)/b11-9+,12-10+,17-13+,18-14+/t19-,20-/m1/s1
InChIKeyQWDUIMTWTQIEFM-BTVGQRCLSA-N
XLogP2.61
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide with MolForge

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Related Compounds

(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 130038234
(E,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 10702067
(E)-N-butyl-4-hydroxypent-2-enamide
CID 15354770
(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
CID 11074755
(2E,7E,9E,11R)-11-hydroxy-N-(2-hydroxy-2-methylpropyl)-6-oxododeca-2,7,9-trienamide
CID 101357060
(Z)-N-(3-hydroxybutyl)-3,4,4-trimethylpent-2-enamide
CID 111470217
N-(2-hydroxy-2,4-dimethylpentyl)but-2-enamide
CID 77114238
2-oxo-N-(2,2,3-trimethylbutyl)acetamide
CID 115166789
(Z)-3-amino-N-[6-[[(Z)-3-aminobut-2-enoyl]amino]-2,5,5-trimethylhexyl]but-2-enamide
CID 88756785
(Z)-N-(2-ethyl-2-hydroxybutyl)-3,4,4-trimethylpent-2-enamide
CID 111485934

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide?
The IUPAC name of (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide (CID 162849577) is (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide.
What is the SMILES notation for (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide?
The canonical SMILES for (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide is CC(/C=C/[C@@H](C)O)=C\C(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)/C=C(C)/C=C/[C@@H](C)O.
What is the InChIKey of (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide?
The InChIKey is QWDUIMTWTQIEFM-BTVGQRCLSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-17(9-11-19(3)28)13-21(30)26-15-24(5,6)23(32)25(7,8)16-27-22(31)14-18(2)10-12-20(4)29/h9-14,19-20,28-29H,15-16H2,1-8H3,(H,26,30)(H,27,31)/b11-9+,12-10+,17-13+,18-14+/t19-,20-/m1/s1.
What are the key properties of (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide?
(2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide has a molecular weight of 448.60 g/mol, XLogP of 2.61, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide is sourced from PubChem (CID 162849577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).