(2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide

C31H32FN5O3 — CID 67319356

IUPAC(2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](Cc1ncc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)Cc2ccccc2)c1=O)C(N)=O
InChIInChI=1S/C31H32FN5O3/c1-34-26(30(33)39)18-27-31(40)37(28(19-35-27)23-12-14-24(32)15-13-23)20-29(38)36-25(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-15,19,25-26,34H,16-18,20H2,1H3,(H2,33,39)(H,36,38)/t26-/m0/s1
InChIKeyPOESVPSGEIKUSD-SANMLTNESA-N
MW541.63 g/mol
LogP2.64
Rot. Bonds12

About (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide

(2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide (PubChem CID 67319356) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
PubChem CID67319356
Molecular FormulaC31H32FN5O3
Molecular Weight541.63 g/mol
Exact Mass541.25
IUPAC Name(2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](Cc1ncc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)Cc2ccccc2)c1=O)C(N)=O
InChIInChI=1S/C31H32FN5O3/c1-34-26(30(33)39)18-27-31(40)37(28(19-35-27)23-12-14-24(32)15-13-23)20-29(38)36-25(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-15,19,25-26,34H,16-18,20H2,1H3,(H2,33,39)(H,36,38)/t26-/m0/s1
InChIKeyPOESVPSGEIKUSD-SANMLTNESA-N
XLogP2.64
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide (CID 67319356) is (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide is CN[C@@H](Cc1ncc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)Cc2ccccc2)c1=O)C(N)=O.
What is the InChIKey of (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The InChIKey is POESVPSGEIKUSD-SANMLTNESA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-34-26(30(33)39)18-27-31(40)37(28(19-35-27)23-12-14-24(32)15-13-23)20-29(38)36-25(16-21-8-4-2-5-9-21)17-22-10-6-3-7-11-22/h2-15,19,25-26,34H,16-18,20H2,1H3,(H2,33,39)(H,36,38)/t26-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
(2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide has a molecular weight of 541.63 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(1,3-diphenylpropan-2-ylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67319356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).