(2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide

C28H37F2N5O4 — CID 138545100

IUPAC(2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)c1ncc(-c2ccc(F)cc2F)[nH]1
InChIInChI=1S/C28H37F2N5O4/c1-17-5-3-4-10-35(17)26(37)15-23(33-25(36)13-19-8-11-39-12-9-19)28(38)32-18(2)27-31-16-24(34-27)21-7-6-20(29)14-22(21)30/h6-7,14,16-19,23H,3-5,8-13,15H2,1-2H3,(H,31,34)(H,32,38)(H,33,36)/t17-,18-,23-/m0/s1
InChIKeyZTUZTBJCYAOAPM-BSRJHKFKSA-N
MW545.63 g/mol
LogP3.62
Rot. Bonds9

About (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide

(2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide (PubChem CID 138545100) has the molecular formula C28H37F2N5O4 and a molecular weight of 545.63 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide
PubChem CID138545100
Molecular FormulaC28H37F2N5O4
Molecular Weight545.63 g/mol
Exact Mass545.28
IUPAC Name(2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)c1ncc(-c2ccc(F)cc2F)[nH]1
InChIInChI=1S/C28H37F2N5O4/c1-17-5-3-4-10-35(17)26(37)15-23(33-25(36)13-19-8-11-39-12-9-19)28(38)32-18(2)27-31-16-24(34-27)21-7-6-20(29)14-22(21)30/h6-7,14,16-19,23H,3-5,8-13,15H2,1-2H3,(H,31,34)(H,32,38)(H,33,36)/t17-,18-,23-/m0/s1
InChIKeyZTUZTBJCYAOAPM-BSRJHKFKSA-N
XLogP3.62
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide (CID 138545100) is (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)c1ncc(-c2ccc(F)cc2F)[nH]1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?
The InChIKey is ZTUZTBJCYAOAPM-BSRJHKFKSA-N. The full InChI is InChI=1S/C28H37F2N5O4/c1-17-5-3-4-10-35(17)26(37)15-23(33-25(36)13-19-8-11-39-12-9-19)28(38)32-18(2)27-31-16-24(34-27)21-7-6-20(29)14-22(21)30/h6-7,14,16-19,23H,3-5,8-13,15H2,1-2H3,(H,31,34)(H,32,38)(H,33,36)/t17-,18-,23-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?
(2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide has a molecular weight of 545.63 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide is sourced from PubChem (CID 138545100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).