(2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide

C31H32FN5O3 — CID 68807114

IUPAC(2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2)n(CC(=O)NCC(Cc2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C31H32FN5O3/c1-21(33-2)30(39)36-29-31(40)37(27(19-35-29)24-13-15-26(32)16-14-24)20-28(38)34-18-25(23-11-7-4-8-12-23)17-22-9-5-3-6-10-22/h3-16,19,21,25,33H,17-18,20H2,1-2H3,(H,34,38)(H,35,36,39)/t21-,25?/m0/s1
InChIKeyUDZYUJSHJUSMSH-BWDMCYIDSA-N
MW541.63 g/mol
LogP3.74
Rot. Bonds11

About (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide

(2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide (PubChem CID 68807114) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
PubChem CID68807114
Molecular FormulaC31H32FN5O3
Molecular Weight541.63 g/mol
Exact Mass541.25
IUPAC Name(2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2)n(CC(=O)NCC(Cc2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C31H32FN5O3/c1-21(33-2)30(39)36-29-31(40)37(27(19-35-29)24-13-15-26(32)16-14-24)20-28(38)34-18-25(23-11-7-4-8-12-23)17-22-9-5-3-6-10-22/h3-16,19,21,25,33H,17-18,20H2,1-2H3,(H,34,38)(H,35,36,39)/t21-,25?/m0/s1
InChIKeyUDZYUJSHJUSMSH-BWDMCYIDSA-N
XLogP3.74
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione
CID 4369278
N-[(4-carbamimidoylphenyl)methyl]-2-{2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 9934869
(20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione
CID 135528485
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-fluorophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 10973478
N-(4-Carbamimidoyl-benzyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 10273521
1-{N-[2-(Amidinoaminooxy)ethyl]amino}carbonylmethyl-6-methyl-3-(2,2-diphenylethylamino)pyrazinone
CID 9890583
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3-fluorophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 10962508
N-[(4-carbamimidoylphenyl)methyl]-2-(5-chloro-3-{[(2,5-difluorophenyl)methyl]amino}-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl)acetamide
CID 10962541
N-[(4-carbamimidoylphenyl)methyl]-2-(5-chloro-3-{[(3,5-difluorophenyl)methyl]amino}-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl)acetamide
CID 11006026
2-{3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11071685
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(2-fluorophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11124327
N-((4R,5S)-2-Amino-4-methyl-1,4,5,6-tetrahydro-pyrimidin-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 44272594

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide (CID 68807114) is (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ncc(-c2ccc(F)cc2)n(CC(=O)NCC(Cc2ccccc2)c2ccccc2)c1=O.
What is the InChIKey of (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
The InChIKey is UDZYUJSHJUSMSH-BWDMCYIDSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-21(33-2)30(39)36-29-31(40)37(27(19-35-29)24-13-15-26(32)16-14-24)20-28(38)34-18-25(23-11-7-4-8-12-23)17-22-9-5-3-6-10-22/h3-16,19,21,25,33H,17-18,20H2,1-2H3,(H,34,38)(H,35,36,39)/t21-,25?/m0/s1.
What are the key properties of (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide?
(2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide has a molecular weight of 541.63 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-(2,3-diphenylpropylamino)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 68807114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).