4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide

C26H37FN4O5 — CID 162515899

IUPAC4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C26H37FN4O5/c1-15(2)12-21(25(35)29-20(14-32)13-18-6-5-11-28-23(18)33)30-26(36)22(16(3)4)31-24(34)17-7-9-19(27)10-8-17/h7-10,14-16,18,20-22H,5-6,11-13H2,1-4H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t18-,20-,21-,22-/m0/s1
InChIKeyOHYRADFIGICBNN-QESAQDPVSA-N
MW504.60 g/mol
LogP1.71
Rot. Bonds12

About 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide

4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 162515899) has the molecular formula C26H37FN4O5 and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID162515899
Molecular FormulaC26H37FN4O5
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C26H37FN4O5/c1-15(2)12-21(25(35)29-20(14-32)13-18-6-5-11-28-23(18)33)30-26(36)22(16(3)4)31-24(34)17-7-9-19(27)10-8-17/h7-10,14-16,18,20-22H,5-6,11-13H2,1-4H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t18-,20-,21-,22-/m0/s1
InChIKeyOHYRADFIGICBNN-QESAQDPVSA-N
XLogP1.71
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 162515899) is 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O.
What is the InChIKey of 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is OHYRADFIGICBNN-QESAQDPVSA-N. The full InChI is InChI=1S/C26H37FN4O5/c1-15(2)12-21(25(35)29-20(14-32)13-18-6-5-11-28-23(18)33)30-26(36)22(16(3)4)31-24(34)17-7-9-19(27)10-8-17/h7-10,14-16,18,20-22H,5-6,11-13H2,1-4H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t18-,20-,21-,22-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 504.60 g/mol, XLogP of 1.71, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 162515899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).