(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

C37H44ClN5O4 — CID 142708793

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N1C=CN(CCc2cccc(Cl)c2)C(=O)[C@@H]1Cc1ccc(-c2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C37H44ClN5O4/c1-25(39-5)34(45)41-33(37(2,3)4)35(46)40-24-32(44)43-21-20-42(19-18-26-10-9-13-30(38)22-26)36(47)31(43)23-27-14-16-29(17-15-27)28-11-7-6-8-12-28/h6-17,20-22,25,31,33,39H,18-19,23-24H2,1-5H3,(H,40,46)(H,41,45)/t25-,31-,33+/m0/s1
InChIKeyKZFIGNOVFDACNK-QCWAUVNRSA-N
MW658.24 g/mol
LogP4.56
Rot. Bonds12

About (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

(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 (PubChem CID 142708793) has the molecular formula C37H44ClN5O4 and a molecular weight of 658.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142708793
Molecular FormulaC37H44ClN5O4
Molecular Weight658.24 g/mol
Exact Mass657.31
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N1C=CN(CCc2cccc(Cl)c2)C(=O)[C@@H]1Cc1ccc(-c2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C37H44ClN5O4/c1-25(39-5)34(45)41-33(37(2,3)4)35(46)40-24-32(44)43-21-20-42(19-18-26-10-9-13-30(38)22-26)36(47)31(43)23-27-14-16-29(17-15-27)28-11-7-6-8-12-28/h6-17,20-22,25,31,33,39H,18-19,23-24H2,1-5H3,(H,40,46)(H,41,45)/t25-,31-,33+/m0/s1
InChIKeyKZFIGNOVFDACNK-QCWAUVNRSA-N
XLogP4.56
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.24
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
N-[1-(3-chlorophenyl)propan-2-yl]-2-(methylamino)propanamide
CID 62637658
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202005
(2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 142708852
N-[2-(3-chlorophenyl)ethyl]-2-cyclopropylpropanamide
CID 110416576
(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
2-[(3-chlorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 55024294
(2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 87356540
2-(benzylamino)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 108996409

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N1C=CN(CCc2cccc(Cl)c2)C(=O)[C@@H]1Cc1ccc(-c2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is KZFIGNOVFDACNK-QCWAUVNRSA-N. The full InChI is InChI=1S/C37H44ClN5O4/c1-25(39-5)34(45)41-33(37(2,3)4)35(46)40-24-32(44)43-21-20-42(19-18-26-10-9-13-30(38)22-26)36(47)31(43)23-27-14-16-29(17-15-27)28-11-7-6-8-12-28/h6-17,20-22,25,31,33,39H,18-19,23-24H2,1-5H3,(H,40,46)(H,41,45)/t25-,31-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 658.24 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142708793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).