(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide

C26H37F2N5O3 — CID 54585770

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC2CCC(O)CC2)cn1
InChIInChI=1S/C26H37F2N5O3/c1-4-5-22(31-24(35)12-17-10-18(27)13-19(28)11-17)25(36)32-23-14-33(16-30-23)26(2,3)15-29-20-6-8-21(34)9-7-20/h10-11,13-14,16,20-22,29,34H,4-9,12,15H2,1-3H3,(H,31,35)(H,32,36)/t20?,21?,22-/m0/s1
InChIKeyOYSWPIMRDJSCJW-HRTMPFAESA-N
MW505.61 g/mol
LogP3.26
Rot. Bonds11

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide (PubChem CID 54585770) has the molecular formula C26H37F2N5O3 and a molecular weight of 505.61 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
PubChem CID54585770
Molecular FormulaC26H37F2N5O3
Molecular Weight505.61 g/mol
Exact Mass505.29
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide
SMILESCCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC2CCC(O)CC2)cn1
InChIInChI=1S/C26H37F2N5O3/c1-4-5-22(31-24(35)12-17-10-18(27)13-19(28)11-17)25(36)32-23-14-33(16-30-23)26(2,3)15-29-20-6-8-21(34)9-7-20/h10-11,13-14,16,20-22,29,34H,4-9,12,15H2,1-3H3,(H,31,35)(H,32,36)/t20?,21?,22-/m0/s1
InChIKeyOYSWPIMRDJSCJW-HRTMPFAESA-N
XLogP3.26
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide (CID 54585770) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide is CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CNC2CCC(O)CC2)cn1.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide?
The InChIKey is OYSWPIMRDJSCJW-HRTMPFAESA-N. The full InChI is InChI=1S/C26H37F2N5O3/c1-4-5-22(31-24(35)12-17-10-18(27)13-19(28)11-17)25(36)32-23-14-33(16-30-23)26(2,3)15-29-20-6-8-21(34)9-7-20/h10-11,13-14,16,20-22,29,34H,4-9,12,15H2,1-3H3,(H,31,35)(H,32,36)/t20?,21?,22-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide has a molecular weight of 505.61 g/mol, XLogP of 3.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[1-[1-[(4-hydroxycyclohexyl)amino]-2-methylpropan-2-yl]imidazol-4-yl]pentanamide is sourced from PubChem (CID 54585770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).