(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

C38H47N5O4 — CID 142708779

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1C=CN(CCC(c2ccccc2)c2ccccc2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H47N5O4/c1-27(2)24-33(41-36(45)28(3)39-4)37(46)40-26-35(44)43-23-22-42(38(47)34(43)25-29-14-8-5-9-15-29)21-20-32(30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,22-23,27-28,32-34,39H,20-21,24-26H2,1-4H3,(H,40,46)(H,41,45)/t28-,33-,34-/m0/s1
InChIKeyOBDSVLLPTBSHOM-AJYOZGBCSA-N
MW637.83 g/mol
LogP4.22
Rot. Bonds15

About (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

(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 (PubChem CID 142708779) has the molecular formula C38H47N5O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142708779
Molecular FormulaC38H47N5O4
Molecular Weight637.83 g/mol
Exact Mass637.36
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1C=CN(CCC(c2ccccc2)c2ccccc2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H47N5O4/c1-27(2)24-33(41-36(45)28(3)39-4)37(46)40-26-35(44)43-23-22-42(38(47)34(43)25-29-14-8-5-9-15-29)21-20-32(30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,22-23,27-28,32-34,39H,20-21,24-26H2,1-4H3,(H,40,46)(H,41,45)/t28-,33-,34-/m0/s1
InChIKeyOBDSVLLPTBSHOM-AJYOZGBCSA-N
XLogP4.22
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.83
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 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-[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)-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
(2S)-N-[(2S)-1-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 142708783
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
(2S)-N-[(1S)-1-cyclohexyl-2-[4-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 53329492
benzyl (2R)-5-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]hexanoate
CID 138545484
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18258741
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10191617
(2S)-2-(methylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 143330073

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1C=CN(CCC(c2ccccc2)c2ccccc2)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is OBDSVLLPTBSHOM-AJYOZGBCSA-N. The full InChI is InChI=1S/C38H47N5O4/c1-27(2)24-33(41-36(45)28(3)39-4)37(46)40-26-35(44)43-23-22-42(38(47)34(43)25-29-14-8-5-9-15-29)21-20-32(30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-19,22-23,27-28,32-34,39H,20-21,24-26H2,1-4H3,(H,40,46)(H,41,45)/t28-,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 637.83 g/mol, XLogP of 4.22, 15 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-(3,3-diphenylpropyl)-3-oxo-2H-pyrazin-1-yl]-2-oxoethyl]-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanamide is sourced from PubChem (CID 142708779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).