(2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

C32H41N3O7 — CID 6668426

IUPAC(2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C32H41N3O7/c1-4-41-32-26(15-17-39-19-20-40-18-16-36)27(21-28(42-32)30(37)33-22-24-11-7-5-8-12-24)29-23(2)34(3)35(31(29)38)25-13-9-6-10-14-25/h5-14,21,26-27,32,36H,4,15-20,22H2,1-3H3,(H,33,37)/t26-,27-,32+/m0/s1
InChIKeyIKHNFNXXGDAMPZ-KWHBQZNLSA-N
MW579.69 g/mol
LogP3.19
Rot. Bonds15

About (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668426) has the molecular formula C32H41N3O7 and a molecular weight of 579.69 g/mol. Its IUPAC name is (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668426
Molecular FormulaC32H41N3O7
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC Name(2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C32H41N3O7/c1-4-41-32-26(15-17-39-19-20-40-18-16-36)27(21-28(42-32)30(37)33-22-24-11-7-5-8-12-24)29-23(2)34(3)35(31(29)38)25-13-9-6-10-14-25/h5-14,21,26-27,32,36H,4,15-20,22H2,1-3H3,(H,33,37)/t26-,27-,32+/m0/s1
InChIKeyIKHNFNXXGDAMPZ-KWHBQZNLSA-N
XLogP3.19
TPSA113.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668426) is (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO.
What is the InChIKey of (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is IKHNFNXXGDAMPZ-KWHBQZNLSA-N. The full InChI is InChI=1S/C32H41N3O7/c1-4-41-32-26(15-17-39-19-20-40-18-16-36)27(21-28(42-32)30(37)33-22-24-11-7-5-8-12-24)29-23(2)34(3)35(31(29)38)25-13-9-6-10-14-25/h5-14,21,26-27,32,36H,4,15-20,22H2,1-3H3,(H,33,37)/t26-,27-,32+/m0/s1.
What are the key properties of (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 579.69 g/mol, XLogP of 3.19, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).