N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide

C34H29Cl2N5O4 — CID 58784655

IUPACN-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
SMILESNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H29Cl2N5O4/c35-27-15-14-26(19-28(27)36)41-32(20-29(40-41)25-8-4-16-38-21-25)45-17-5-9-31(42)39-30(34(37)44)18-22-10-12-24(13-11-22)33(43)23-6-2-1-3-7-23/h1-4,6-8,10-16,19-21,30H,5,9,17-18H2,(H2,37,44)(H,39,42)/t30-/m0/s1
InChIKeyPKJJXQZXBDLXID-PMERELPUSA-N
MW642.54 g/mol
LogP5.84
Rot. Bonds13

About N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide

N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide (PubChem CID 58784655) has the molecular formula C34H29Cl2N5O4 and a molecular weight of 642.54 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
PubChem CID58784655
Molecular FormulaC34H29Cl2N5O4
Molecular Weight642.54 g/mol
Exact Mass641.16
IUPAC NameN-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide
SMILESNC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H29Cl2N5O4/c35-27-15-14-26(19-28(27)36)41-32(20-29(40-41)25-8-4-16-38-21-25)45-17-5-9-31(42)39-30(34(37)44)18-22-10-12-24(13-11-22)33(43)23-6-2-1-3-7-23/h1-4,6-8,10-16,19-21,30H,5,9,17-18H2,(H2,37,44)(H,39,42)/t30-/m0/s1
InChIKeyPKJJXQZXBDLXID-PMERELPUSA-N
XLogP5.84
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.54
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?
The IUPAC name of N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide (CID 58784655) is N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?
The canonical SMILES for N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide is NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCOc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?
The InChIKey is PKJJXQZXBDLXID-PMERELPUSA-N. The full InChI is InChI=1S/C34H29Cl2N5O4/c35-27-15-14-26(19-28(27)36)41-32(20-29(40-41)25-8-4-16-38-21-25)45-17-5-9-31(42)39-30(34(37)44)18-22-10-12-24(13-11-22)33(43)23-6-2-1-3-7-23/h1-4,6-8,10-16,19-21,30H,5,9,17-18H2,(H2,37,44)(H,39,42)/t30-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide?
N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide has a molecular weight of 642.54 g/mol, XLogP of 5.84, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(4-benzoylphenyl)-1-oxopropan-2-yl]-4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxybutanamide is sourced from PubChem (CID 58784655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).