5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide

C25H28F3N5O6 — CID 59038112

IUPAC5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
SMILESCC[C@@H](C(=O)N[C@H](/C=C/C(C)=O)C[C@@H]1CCNC1=O)n1cc(C(F)(F)F)cc(NC(=O)c2cc(C)on2)c1=O
InChIInChI=1S/C25H28F3N5O6/c1-4-20(23(37)30-17(6-5-13(2)34)10-15-7-8-29-21(15)35)33-12-16(25(26,27)28)11-19(24(33)38)31-22(36)18-9-14(3)39-32-18/h5-6,9,11-12,15,17,20H,4,7-8,10H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)/b6-5+/t15-,17+,20-/m0/s1
InChIKeyBBGPNOWZDFRRIE-HOHNQRSASA-N
MW551.52 g/mol
LogP2.52
Rot. Bonds10

About 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide (PubChem CID 59038112) has the molecular formula C25H28F3N5O6 and a molecular weight of 551.52 g/mol. Its IUPAC name is 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
PubChem CID59038112
Molecular FormulaC25H28F3N5O6
Molecular Weight551.52 g/mol
Exact Mass551.20
IUPAC Name5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
SMILESCC[C@@H](C(=O)N[C@H](/C=C/C(C)=O)C[C@@H]1CCNC1=O)n1cc(C(F)(F)F)cc(NC(=O)c2cc(C)on2)c1=O
InChIInChI=1S/C25H28F3N5O6/c1-4-20(23(37)30-17(6-5-13(2)34)10-15-7-8-29-21(15)35)33-12-16(25(26,27)28)11-19(24(33)38)31-22(36)18-9-14(3)39-32-18/h5-6,9,11-12,15,17,20H,4,7-8,10H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)/b6-5+/t15-,17+,20-/m0/s1
InChIKeyBBGPNOWZDFRRIE-HOHNQRSASA-N
XLogP2.52
TPSA152.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

ethyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 135605600
benzyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 135803978
cyclobutyl (E,4S)-4-[[(2R)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 135763022
ethyl 4-[[3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 78412248
propan-2-yl (4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91069567
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478232
5-methyl-N-[2-oxo-2-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 167244133
1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea
CID 59100738
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 59728769
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
ethyl (E,4S)-4-[[(2R,5R)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 169446224
N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 163948647

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide (CID 59038112) is 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide is CC[C@@H](C(=O)N[C@H](/C=C/C(C)=O)C[C@@H]1CCNC1=O)n1cc(C(F)(F)F)cc(NC(=O)c2cc(C)on2)c1=O.
What is the InChIKey of 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BBGPNOWZDFRRIE-HOHNQRSASA-N. The full InChI is InChI=1S/C25H28F3N5O6/c1-4-20(23(37)30-17(6-5-13(2)34)10-15-7-8-29-21(15)35)33-12-16(25(26,27)28)11-19(24(33)38)31-22(36)18-9-14(3)39-32-18/h5-6,9,11-12,15,17,20H,4,7-8,10H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)/b6-5+/t15-,17+,20-/m0/s1.
What are the key properties of 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide has a molecular weight of 551.52 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 59038112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).