(5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide

C26H38ClN3O4 — CID 143189280

IUPAC(5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide
SMILESCCNC(=O)C(O)C(C/C(C)=C/C=C(\C)Cl)NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C
InChIInChI=1S/C26H38ClN3O4/c1-6-28-26(34)24(32)21(16-18(4)12-13-19(5)27)29-25(33)23(17(2)3)30-22(31)15-14-20-10-8-7-9-11-20/h7-13,17,21,23-24,32H,6,14-16H2,1-5H3,(H,28,34)(H,29,33)(H,30,31)/b18-12+,19-13+/t21?,23-,24?/m0/s1
InChIKeyXFEBDNJKFCIKKB-LQTNJGGXSA-N
MW492.06 g/mol
LogP3.22
Rot. Bonds13

About (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide

(5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide (PubChem CID 143189280) has the molecular formula C26H38ClN3O4 and a molecular weight of 492.06 g/mol. Its IUPAC name is (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide.

Molecular Properties

Compound Name(5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide
PubChem CID143189280
Molecular FormulaC26H38ClN3O4
Molecular Weight492.06 g/mol
Exact Mass491.26
IUPAC Name(5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide
SMILESCCNC(=O)C(O)C(C/C(C)=C/C=C(\C)Cl)NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C
InChIInChI=1S/C26H38ClN3O4/c1-6-28-26(34)24(32)21(16-18(4)12-13-19(5)27)29-25(33)23(17(2)3)30-22(31)15-14-20-10-8-7-9-11-20/h7-13,17,21,23-24,32H,6,14-16H2,1-5H3,(H,28,34)(H,29,33)(H,30,31)/b18-12+,19-13+/t21?,23-,24?/m0/s1
InChIKeyXFEBDNJKFCIKKB-LQTNJGGXSA-N
XLogP3.22
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide with MolForge

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Related Compounds

5,5-difluoro-4-hydroxy-3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-8-phenyloctanoic acid
CID 151264085
[(2S)-1-[[(2S)-1-[[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 59028155
(2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide
CID 100971947
(2S)-2-[3-(4-fluorophenyl)propanoylamino]-3-methyl-N-(1-oxo-3-phenylpropan-2-yl)butanamide
CID 87133874
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 72734523
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
(2S,4E,6E)-2-acetamido-7-hydroxy-4-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(2-oxo-7-phenylheptyl)amino]propan-2-yl]amino]butan-2-yl]octa-4,6-dienamide
CID 142846848
(3S)-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 59123821
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 17471911
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide?
The IUPAC name of (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide (CID 143189280) is (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide.
What is the SMILES notation for (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide?
The canonical SMILES for (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide is CCNC(=O)C(O)C(C/C(C)=C/C=C(\C)Cl)NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C.
What is the InChIKey of (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide?
The InChIKey is XFEBDNJKFCIKKB-LQTNJGGXSA-N. The full InChI is InChI=1S/C26H38ClN3O4/c1-6-28-26(34)24(32)21(16-18(4)12-13-19(5)27)29-25(33)23(17(2)3)30-22(31)15-14-20-10-8-7-9-11-20/h7-13,17,21,23-24,32H,6,14-16H2,1-5H3,(H,28,34)(H,29,33)(H,30,31)/b18-12+,19-13+/t21?,23-,24?/m0/s1.
What are the key properties of (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide?
(5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide has a molecular weight of 492.06 g/mol, XLogP of 3.22, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-8-chloro-N-ethyl-2-hydroxy-5-methyl-3-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]nona-5,7-dienamide is sourced from PubChem (CID 143189280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).