(2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide

C27H40Br2ClFN4O2 — CID 175560592

IUPAC(2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide
SMILESBr.Br.CCC[C@H](N[C@H]1CCc2cc(F)cc(Cl)c2C1)C(=O)Nc1cn(C(C)(C)CC(=O)C(C)(C)C)cn1
InChIInChI=1S/C27H38ClFN4O2.2BrH/c1-7-8-22(31-19-10-9-17-11-18(29)12-21(28)20(17)13-19)25(35)32-24-15-33(16-30-24)27(5,6)14-23(34)26(2,3)4;;/h11-12,15-16,19,22,31H,7-10,13-14H2,1-6H3,(H,32,35);2*1H/t19-,22-;;/m0../s1
InChIKeyQBCUDUCGHXQSOX-VVJLZRNGSA-N
MW666.90 g/mol
LogP6.83
Rot. Bonds9

About (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide

(2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide (PubChem CID 175560592) has the molecular formula C27H40Br2ClFN4O2 and a molecular weight of 666.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide
PubChem CID175560592
Molecular FormulaC27H40Br2ClFN4O2
Molecular Weight666.90 g/mol
Exact Mass664.12
IUPAC Name(2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide
SMILESBr.Br.CCC[C@H](N[C@H]1CCc2cc(F)cc(Cl)c2C1)C(=O)Nc1cn(C(C)(C)CC(=O)C(C)(C)C)cn1
InChIInChI=1S/C27H38ClFN4O2.2BrH/c1-7-8-22(31-19-10-9-17-11-18(29)12-21(28)20(17)13-19)25(35)32-24-15-33(16-30-24)27(5,6)14-23(34)26(2,3)4;;/h11-12,15-16,19,22,31H,7-10,13-14H2,1-6H3,(H,32,35);2*1H/t19-,22-;;/m0../s1
InChIKeyQBCUDUCGHXQSOX-VVJLZRNGSA-N
XLogP6.83
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide?
The IUPAC name of (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide (CID 175560592) is (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide.
What is the SMILES notation for (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide?
The canonical SMILES for (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide is Br.Br.CCC[C@H](N[C@H]1CCc2cc(F)cc(Cl)c2C1)C(=O)Nc1cn(C(C)(C)CC(=O)C(C)(C)C)cn1.
What is the InChIKey of (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide?
The InChIKey is QBCUDUCGHXQSOX-VVJLZRNGSA-N. The full InChI is InChI=1S/C27H38ClFN4O2.2BrH/c1-7-8-22(31-19-10-9-17-11-18(29)12-21(28)20(17)13-19)25(35)32-24-15-33(16-30-24)27(5,6)14-23(34)26(2,3)4;;/h11-12,15-16,19,22,31H,7-10,13-14H2,1-6H3,(H,32,35);2*1H/t19-,22-;;/m0../s1.
What are the key properties of (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide?
(2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide has a molecular weight of 666.90 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-8-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-(2,5,5-trimethyl-4-oxohexan-2-yl)imidazol-4-yl]pentanamide;dihydrobromide is sourced from PubChem (CID 175560592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).