(2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide

C23H35NO6 — CID 58473134

IUPAC(2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide
SMILESCOCCOCCC(=O)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C23H35NO6/c1-16(2)21(14-20(26)9-10-30-12-11-29-4)23(28)24-17(3)22(27)13-18-5-7-19(15-25)8-6-18/h5-8,16-17,21,25H,9-15H2,1-4H3,(H,24,28)/t17-,21?/m0/s1
InChIKeyMPKOYLUTJXIWFP-PBVYKCSPSA-N
MW421.53 g/mol
LogP2.08
Rot. Bonds15

About (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide

(2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide (PubChem CID 58473134) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide
PubChem CID58473134
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name(2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide
SMILESCOCCOCCC(=O)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(CO)cc1)C(C)C
InChIInChI=1S/C23H35NO6/c1-16(2)21(14-20(26)9-10-30-12-11-29-4)23(28)24-17(3)22(27)13-18-5-7-19(15-25)8-6-18/h5-8,16-17,21,25H,9-15H2,1-4H3,(H,24,28)/t17-,21?/m0/s1
InChIKeyMPKOYLUTJXIWFP-PBVYKCSPSA-N
XLogP2.08
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide?
The IUPAC name of (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide (CID 58473134) is (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide?
The canonical SMILES for (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide is COCCOCCC(=O)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(CO)cc1)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide?
The InChIKey is MPKOYLUTJXIWFP-PBVYKCSPSA-N. The full InChI is InChI=1S/C23H35NO6/c1-16(2)21(14-20(26)9-10-30-12-11-29-4)23(28)24-17(3)22(27)13-18-5-7-19(15-25)8-6-18/h5-8,16-17,21,25H,9-15H2,1-4H3,(H,24,28)/t17-,21?/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide?
(2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide has a molecular weight of 421.53 g/mol, XLogP of 2.08, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide is sourced from PubChem (CID 58473134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).