(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide

C26H34N2O5 — CID 23817917

IUPAC(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide
SMILESCO[C@H](c1ccc(NC(=O)[C@H](C)O)cc1)[C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-19(25(33-3)22-12-14-23(15-13-22)27-26(32)20(2)30)8-7-11-24(31)28(16-17-29)18-21-9-5-4-6-10-21/h4-10,12-15,19-20,25,29-30H,11,16-18H2,1-3H3,(H,27,32)/b8-7+/t19-,20+,25+/m1/s1
InChIKeyOINGVPJYNLPFCA-OORPIGQOSA-N
MW454.57 g/mol
LogP3.30
Rot. Bonds12

About (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide

(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide (PubChem CID 23817917) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide.

Molecular Properties

Compound Name(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide
PubChem CID23817917
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide
SMILESCO[C@H](c1ccc(NC(=O)[C@H](C)O)cc1)[C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-19(25(33-3)22-12-14-23(15-13-22)27-26(32)20(2)30)8-7-11-24(31)28(16-17-29)18-21-9-5-4-6-10-21/h4-10,12-15,19-20,25,29-30H,11,16-18H2,1-3H3,(H,27,32)/b8-7+/t19-,20+,25+/m1/s1
InChIKeyOINGVPJYNLPFCA-OORPIGQOSA-N
XLogP3.30
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide
CID 23958145
(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide
CID 23958146
(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23930263
(2S)-2-hydroxy-N-[4-[(E,1S,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-methoxy-2-methyl-6-oxohex-3-enyl]phenyl]propanamide
CID 23958148
1-benzyl-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)urea
CID 110896720
N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23985822
N-benzyl-N-(2-hydroxyethyl)-3-phenylbutanamide
CID 110878165
N-benzyl-N-(2-hydroxyethyl)-2-(propan-2-ylamino)acetamide
CID 54870765
N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 114875389
N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide
CID 23817540
N-benzyl-N-(2-hydroxyethyl)-2-(methylamino)acetamide
CID 58786294
methyl 3-[benzyl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoate
CID 42698000

Frequently Asked Questions

What is the IUPAC name of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide?
The IUPAC name of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide (CID 23817917) is (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide.
What is the SMILES notation for (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide?
The canonical SMILES for (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide is CO[C@H](c1ccc(NC(=O)[C@H](C)O)cc1)[C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide?
The InChIKey is OINGVPJYNLPFCA-OORPIGQOSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-19(25(33-3)22-12-14-23(15-13-22)27-26(32)20(2)30)8-7-11-24(31)28(16-17-29)18-21-9-5-4-6-10-21/h4-10,12-15,19-20,25,29-30H,11,16-18H2,1-3H3,(H,27,32)/b8-7+/t19-,20+,25+/m1/s1.
What are the key properties of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide?
(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide has a molecular weight of 454.57 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide is sourced from PubChem (CID 23817917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).