(2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide

C27H43Br2ClFN5O — CID 167428219

IUPAC(2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide
SMILESBr.Br.CCC[C@H](N[C@H]1CCc2cc(F)c(Cl)cc2C1)C(=O)Nc1cn(C(NCC(C)(C)C)C(C)C)cn1
InChIInChI=1S/C27H41ClFN5O.2BrH/c1-7-8-23(32-20-10-9-18-13-22(29)21(28)12-19(18)11-20)26(35)33-24-14-34(16-31-24)25(17(2)3)30-15-27(4,5)6;;/h12-14,16-17,20,23,25,30,32H,7-11,15H2,1-6H3,(H,33,35);2*1H/t20-,23-,25?;;/m0../s1
InChIKeyYUQKDRRPGJXYGK-IXPZMPJHSA-N
MW667.93 g/mol
LogP6.88
Rot. Bonds10

About (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide

(2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide (PubChem CID 167428219) has the molecular formula C27H43Br2ClFN5O and a molecular weight of 667.93 g/mol. Its IUPAC name is (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide
PubChem CID167428219
Molecular FormulaC27H43Br2ClFN5O
Molecular Weight667.93 g/mol
Exact Mass665.15
IUPAC Name(2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide
SMILESBr.Br.CCC[C@H](N[C@H]1CCc2cc(F)c(Cl)cc2C1)C(=O)Nc1cn(C(NCC(C)(C)C)C(C)C)cn1
InChIInChI=1S/C27H41ClFN5O.2BrH/c1-7-8-23(32-20-10-9-18-13-22(29)21(28)12-19(18)11-20)26(35)33-24-14-34(16-31-24)25(17(2)3)30-15-27(4,5)6;;/h12-14,16-17,20,23,25,30,32H,7-11,15H2,1-6H3,(H,33,35);2*1H/t20-,23-,25?;;/m0../s1
InChIKeyYUQKDRRPGJXYGK-IXPZMPJHSA-N
XLogP6.88
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.93
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide?
The IUPAC name of (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide (CID 167428219) is (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide.
What is the SMILES notation for (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide?
The canonical SMILES for (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide is Br.Br.CCC[C@H](N[C@H]1CCc2cc(F)c(Cl)cc2C1)C(=O)Nc1cn(C(NCC(C)(C)C)C(C)C)cn1.
What is the InChIKey of (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide?
The InChIKey is YUQKDRRPGJXYGK-IXPZMPJHSA-N. The full InChI is InChI=1S/C27H41ClFN5O.2BrH/c1-7-8-23(32-20-10-9-18-13-22(29)21(28)12-19(18)11-20)26(35)33-24-14-34(16-31-24)25(17(2)3)30-15-27(4,5)6;;/h12-14,16-17,20,23,25,30,32H,7-11,15H2,1-6H3,(H,33,35);2*1H/t20-,23-,25?;;/m0../s1.
What are the key properties of (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide?
(2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide has a molecular weight of 667.93 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-7-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropyl]imidazol-4-yl]pentanamide;dihydrobromide is sourced from PubChem (CID 167428219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).