(2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide

C37H41N6O6+ — CID 87980371

IUPAC(2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide
SMILESCC(C)C1C(=O)N([C@H](C(N)=O)C(Cc2ccccc2)C(=O)C2=NC(C)(C)CO2)C(c2ccccc2)=CN1C(=O)c1cc[n+](CC(N)=O)cc1
InChIInChI=1S/C37H40N6O6/c1-23(2)30-36(48)43(31(33(39)46)27(19-24-11-7-5-8-12-24)32(45)34-40-37(3,4)22-49-34)28(25-13-9-6-10-14-25)20-42(30)35(47)26-15-17-41(18-16-26)21-29(38)44/h5-18,20,23,27,30-31H,19,21-22H2,1-4H3,(H3-,38,39,44,46)/p+1/t27?,30?,31-/m0/s1
InChIKeyWYXZLRRBNZKXLS-KFSYGSEBSA-O
MW665.77 g/mol
LogP2.26
Rot. Bonds12

About (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide

(2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide (PubChem CID 87980371) has the molecular formula C37H41N6O6+ and a molecular weight of 665.77 g/mol. Its IUPAC name is (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide
PubChem CID87980371
Molecular FormulaC37H41N6O6+
Molecular Weight665.77 g/mol
Exact Mass665.31
IUPAC Name(2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide
SMILESCC(C)C1C(=O)N([C@H](C(N)=O)C(Cc2ccccc2)C(=O)C2=NC(C)(C)CO2)C(c2ccccc2)=CN1C(=O)c1cc[n+](CC(N)=O)cc1
InChIInChI=1S/C37H40N6O6/c1-23(2)30-36(48)43(31(33(39)46)27(19-24-11-7-5-8-12-24)32(45)34-40-37(3,4)22-49-34)28(25-13-9-6-10-14-25)20-42(30)35(47)26-15-17-41(18-16-26)21-29(38)44/h5-18,20,23,27,30-31H,19,21-22H2,1-4H3,(H3-,38,39,44,46)/p+1/t27?,30?,31-/m0/s1
InChIKeyWYXZLRRBNZKXLS-KFSYGSEBSA-O
XLogP2.26
TPSA169.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.77
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide?
The IUPAC name of (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide (CID 87980371) is (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide?
The canonical SMILES for (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide is CC(C)C1C(=O)N([C@H](C(N)=O)C(Cc2ccccc2)C(=O)C2=NC(C)(C)CO2)C(c2ccccc2)=CN1C(=O)c1cc[n+](CC(N)=O)cc1.
What is the InChIKey of (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide?
The InChIKey is WYXZLRRBNZKXLS-KFSYGSEBSA-O. The full InChI is InChI=1S/C37H40N6O6/c1-23(2)30-36(48)43(31(33(39)46)27(19-24-11-7-5-8-12-24)32(45)34-40-37(3,4)22-49-34)28(25-13-9-6-10-14-25)20-42(30)35(47)26-15-17-41(18-16-26)21-29(38)44/h5-18,20,23,27,30-31H,19,21-22H2,1-4H3,(H3-,38,39,44,46)/p+1/t27?,30?,31-/m0/s1.
What are the key properties of (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide?
(2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide has a molecular weight of 665.77 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-3-benzyl-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 87980371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).