N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C24H26FN5O4 — CID 155557855

IUPACN-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C#N)C[C@@H]2CCCNC2=O)no1
InChIInChI=1S/C24H26FN5O4/c1-15-12-21(30-34-15)24(33)29-20(13-16-6-8-18(25)9-7-16)23(32)28-19(5-2-10-26)14-17-4-3-11-27-22(17)31/h2,5-9,12,17,19-20H,3-4,11,13-14H2,1H3,(H,27,31)(H,28,32)(H,29,33)/b5-2+/t17-,19+,20-/m0/s1
InChIKeyIEGCVAVOWYMJHO-JUXXGPTKSA-N
MW467.50 g/mol
LogP1.94
Rot. Bonds9

About N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 155557855) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID155557855
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC NameN-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C#N)C[C@@H]2CCCNC2=O)no1
InChIInChI=1S/C24H26FN5O4/c1-15-12-21(30-34-15)24(33)29-20(13-16-6-8-18(25)9-7-16)23(32)28-19(5-2-10-26)14-17-4-3-11-27-22(17)31/h2,5-9,12,17,19-20H,3-4,11,13-14H2,1H3,(H,27,31)(H,28,32)(H,29,33)/b5-2+/t17-,19+,20-/m0/s1
InChIKeyIEGCVAVOWYMJHO-JUXXGPTKSA-N
XLogP1.94
TPSA137.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(E,2S)-1-[(3S)-2-oxopiperidin-3-yl]pent-3-en-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 58593528
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 167480952
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
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 4-[[3-(4-fluorophenyl)-2-[methyl-[4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]propanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoate
CID 85124459
(E)-4-[[4-methyl-2-[[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]pentanoyl]amino]-5-(2-oxopiperidin-3-yl)pent-2-enoic acid
CID 155369764
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
N-[3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]benzamide
CID 72700176
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,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-7-[[(E,2S)-4-methylsulfonyl-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]amino]-4,7-dioxoheptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127052717
N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127048321
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R,5S)-6,7,7,7-tetradeuterio-2-[(4-fluorophenyl)methyl]-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-6-(trideuteriomethyl)heptanoyl]amino]pent-2-enoate
CID 171714120

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 155557855) is N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C#N)C[C@@H]2CCCNC2=O)no1.
What is the InChIKey of N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is IEGCVAVOWYMJHO-JUXXGPTKSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-15-12-21(30-34-15)24(33)29-20(13-16-6-8-18(25)9-7-16)23(32)28-19(5-2-10-26)14-17-4-3-11-27-22(17)31/h2,5-9,12,17,19-20H,3-4,11,13-14H2,1H3,(H,27,31)(H,28,32)(H,29,33)/b5-2+/t17-,19+,20-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,2S)-4-cyano-1-[(3S)-2-oxopiperidin-3-yl]but-3-en-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 155557855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).