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

C32H46N4O8 — CID 6671674

IUPAC(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C32H46N4O8/c1-4-43-32-25(13-18-41-20-21-42-19-17-37)26(29-23(2)34(3)36(31(29)40)24-10-6-5-7-11-24)22-27(44-32)30(39)33-14-9-16-35-15-8-12-28(35)38/h5-7,10-11,22,25-26,32,37H,4,8-9,12-21H2,1-3H3,(H,33,39)/t25-,26+,32-/m0/s1
InChIKeyGHZXAFNCQYSZQY-BKQYKDOASA-N
MW614.74 g/mol
LogP2.01
Rot. Bonds17

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

(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671674) has the molecular formula C32H46N4O8 and a molecular weight of 614.74 g/mol. Its IUPAC name is (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671674
Molecular FormulaC32H46N4O8
Molecular Weight614.74 g/mol
Exact Mass614.33
IUPAC Name(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO
InChIInChI=1S/C32H46N4O8/c1-4-43-32-25(13-18-41-20-21-42-19-17-37)26(29-23(2)34(3)36(31(29)40)24-10-6-5-7-11-24)22-27(44-32)30(39)33-14-9-16-35-15-8-12-28(35)38/h5-7,10-11,22,25-26,32,37H,4,8-9,12-21H2,1-3H3,(H,33,39)/t25-,26+,32-/m0/s1
InChIKeyGHZXAFNCQYSZQY-BKQYKDOASA-N
XLogP2.01
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.74
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671674) is (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCCCN2CCCC2=O)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCOCCOCCO.
What is the InChIKey of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is GHZXAFNCQYSZQY-BKQYKDOASA-N. The full InChI is InChI=1S/C32H46N4O8/c1-4-43-32-25(13-18-41-20-21-42-19-17-37)26(29-23(2)34(3)36(31(29)40)24-10-6-5-7-11-24)22-27(44-32)30(39)33-14-9-16-35-15-8-12-28(35)38/h5-7,10-11,22,25-26,32,37H,4,8-9,12-21H2,1-3H3,(H,33,39)/t25-,26+,32-/m0/s1.
What are the key properties of (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 614.74 g/mol, XLogP of 2.01, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).