(2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide

C35H41N5O4 — CID 142708762

IUPAC(2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1C=CN(CCc2ccc(C)cc2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C35H41N5O4/c1-25-14-16-27(17-15-25)18-19-39-20-21-40(31(35(39)44)23-29-12-8-5-9-13-29)32(41)24-37-34(43)30(38-33(42)26(2)36-3)22-28-10-6-4-7-11-28/h4-17,20-21,26,30-31,36H,18-19,22-24H2,1-3H3,(H,37,43)(H,38,42)/t26-,30-,31-/m0/s1
InChIKeyLVQPBIAHOWJJLQ-JOYXZSCHSA-N
MW595.74 g/mol
LogP2.74
Rot. Bonds13

About (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide

(2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide (PubChem CID 142708762) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
PubChem CID142708762
Molecular FormulaC35H41N5O4
Molecular Weight595.74 g/mol
Exact Mass595.32
IUPAC Name(2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1C=CN(CCc2ccc(C)cc2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C35H41N5O4/c1-25-14-16-27(17-15-25)18-19-39-20-21-40(31(35(39)44)23-29-12-8-5-9-13-29)32(41)24-37-34(43)30(38-33(42)26(2)36-3)22-28-10-6-4-7-11-28/h4-17,20-21,26,30-31,36H,18-19,22-24H2,1-3H3,(H,37,43)(H,38,42)/t26-,30-,31-/m0/s1
InChIKeyLVQPBIAHOWJJLQ-JOYXZSCHSA-N
XLogP2.74
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-N-[2-[(2S)-2,4-dibenzyl-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 142708842
(2S)-N-[2-[(2S)-2-benzyl-4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanamide
CID 142708779
(2S)-N-[2-[(2S)-4-[2-(3-chlorophenyl)ethyl]-3-oxo-2-[(4-phenylphenyl)methyl]-2H-pyrazin-1-yl]-2-oxoethyl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
CID 142708793
2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene
CID 143947114
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[2-[4-(naphthalen-1-ylmethyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]propanamide
CID 142708736
(2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340639
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
4-hydroxy-N-[2-[[1-[[1-[[2-[2-(4-hydroxyphenyl)ethylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide
CID 67628230
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18237942

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide (CID 142708762) is (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide is CN[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1C=CN(CCc2ccc(C)cc2)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is LVQPBIAHOWJJLQ-JOYXZSCHSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-25-14-16-27(17-15-25)18-19-39-20-21-40(31(35(39)44)23-29-12-8-5-9-13-29)32(41)24-37-34(43)30(38-33(42)26(2)36-3)22-28-10-6-4-7-11-28/h4-17,20-21,26,30-31,36H,18-19,22-24H2,1-3H3,(H,37,43)(H,38,42)/t26-,30-,31-/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide?
(2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 595.74 g/mol, XLogP of 2.74, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S)-2-benzyl-4-[2-(4-methylphenyl)ethyl]-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 142708762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).