(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide

C29H30Cl2N6O2 — CID 58784769

IUPAC(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide
SMILESCCN(CCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H30Cl2N6O2/c1-2-36(14-12-28(38)34-27(29(32)39)15-20-7-4-3-5-8-20)19-23-17-26(21-9-6-13-33-18-21)35-37(23)22-10-11-24(30)25(31)16-22/h3-11,13,16-18,27H,2,12,14-15,19H2,1H3,(H2,32,39)(H,34,38)/t27-/m0/s1
InChIKeyWWPNKVVFXCXHOM-MHZLTWQESA-N
MW565.51 g/mol
LogP4.67
Rot. Bonds12

About (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide

(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide (PubChem CID 58784769) has the molecular formula C29H30Cl2N6O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide
PubChem CID58784769
Molecular FormulaC29H30Cl2N6O2
Molecular Weight565.51 g/mol
Exact Mass564.18
IUPAC Name(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide
SMILESCCN(CCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H30Cl2N6O2/c1-2-36(14-12-28(38)34-27(29(32)39)15-20-7-4-3-5-8-20)19-23-17-26(21-9-6-13-33-18-21)35-37(23)22-10-11-24(30)25(31)16-22/h3-11,13,16-18,27H,2,12,14-15,19H2,1H3,(H2,32,39)(H,34,38)/t27-/m0/s1
InChIKeyWWPNKVVFXCXHOM-MHZLTWQESA-N
XLogP4.67
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide (CID 58784769) is (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide is CCN(CCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide?
The InChIKey is WWPNKVVFXCXHOM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30Cl2N6O2/c1-2-36(14-12-28(38)34-27(29(32)39)15-20-7-4-3-5-8-20)19-23-17-26(21-9-6-13-33-18-21)35-37(23)22-10-11-24(30)25(31)16-22/h3-11,13,16-18,27H,2,12,14-15,19H2,1H3,(H2,32,39)(H,34,38)/t27-/m0/s1.
What are the key properties of (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide?
(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide has a molecular weight of 565.51 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide is sourced from PubChem (CID 58784769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).