(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

C27H34N2O5 — CID 23958148

IUPAC(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
SMILESCO[C@H](c1ccc(NC(=O)[C@H](C)O)cc1)[C@H](C)/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C27H34N2O5/c1-18(26(34-3)20-11-13-23(14-12-20)28-27(33)19(2)31)7-6-10-25(32)29-16-22-9-5-4-8-21(22)15-24(29)17-30/h4-9,11-14,18-19,24,26,30-31H,10,15-17H2,1-3H3,(H,28,33)/b7-6+/t18-,19+,24+,26+/m1/s1
InChIKeyJTPFTOLSQIOBRZ-MTERHODISA-N
MW466.58 g/mol
LogP3.22
Rot. Bonds9

About (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

(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 (PubChem CID 23958148) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23958148
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(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
SMILESCO[C@H](c1ccc(NC(=O)[C@H](C)O)cc1)[C@H](C)/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C27H34N2O5/c1-18(26(34-3)20-11-13-23(14-12-20)28-27(33)19(2)31)7-6-10-25(32)29-16-22-9-5-4-8-21(22)15-24(29)17-30/h4-9,11-14,18-19,24,26,30-31H,10,15-17H2,1-3H3,(H,28,33)/b7-6+/t18-,19+,24+,26+/m1/s1
InChIKeyJTPFTOLSQIOBRZ-MTERHODISA-N
XLogP3.22
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H](c1ccc(NC(=O)[C@H](C)O)cc1)[C@H](C)/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO.
What is the InChIKey of (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?
The InChIKey is JTPFTOLSQIOBRZ-MTERHODISA-N. The full InChI is InChI=1S/C27H34N2O5/c1-18(26(34-3)20-11-13-23(14-12-20)28-27(33)19(2)31)7-6-10-25(32)29-16-22-9-5-4-8-21(22)15-24(29)17-30/h4-9,11-14,18-19,24,26,30-31H,10,15-17H2,1-3H3,(H,28,33)/b7-6+/t18-,19+,24+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.58 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23958148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).